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Simulating Plasmon Resonances of Gold Nanoparticles with Bipyramidal Shapes by Boundary Element Methods

  • Jacopo Marcheselli
    Jacopo Marcheselli
    SISSA—Scuola Internazionale Superiore di Studi Avanzati, Via Bonomea 265, 34136 Trieste, Italy
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  • Denis Chateau
    Denis Chateau
    Laboratoire de Chimie UMR 5182, CNRS, Université Lyon 1, Univ Lyon, Ens de Lyon, F-69342 Lyon, France
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  • , 
  • Frederic Lerouge
    Frederic Lerouge
    Laboratoire de Chimie UMR 5182, CNRS, Université Lyon 1, Univ Lyon, Ens de Lyon, F-69342 Lyon, France
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    Orcidhttp://orcid.org/0000-0003-2909-527X
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  • Patrice Baldeck
    Patrice Baldeck
    Laboratoire de Chimie UMR 5182, CNRS, Université Lyon 1, Univ Lyon, Ens de Lyon, F-69342 Lyon, France
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  • Chantal Andraud
    Chantal Andraud
    Laboratoire de Chimie UMR 5182, CNRS, Université Lyon 1, Univ Lyon, Ens de Lyon, F-69342 Lyon, France
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  • Stephane Parola
    Stephane Parola
    Laboratoire de Chimie UMR 5182, CNRS, Université Lyon 1, Univ Lyon, Ens de Lyon, F-69342 Lyon, France
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  • Stefano Baroni*
    Stefano Baroni
    SISSA—Scuola Internazionale Superiore di Studi Avanzati, Via Bonomea 265, 34136 Trieste, Italy
    *Email: [email protected]
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  • Stefano Corni*
    Stefano Corni
    Dipartimento di Scienze Chimiche, Università di Padova, 35131 Padova, Italy
    Istituto di Nanoscienze, Consiglio Nazionale delle Ricerche CNR-NANO, 41125 Modena, Italy
    *Email: [email protected]
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    Orcidhttp://orcid.org/0000-0001-6707-108X
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  • Marco Garavelli*
    Marco Garavelli
    Dipartimento di Chimica Industriale “Toso Montanari”, Università degli Studi di Bologna, Viale del Risorgimento 4, I-40136 Bologna, Italy
    *Email: [email protected]
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    Orcidhttp://orcid.org/0000-0002-0796-289X
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  • Ivan Rivalta*
    Ivan Rivalta
    Laboratoire de Chimie UMR 5182, CNRS, Université Lyon 1, Univ Lyon, Ens de Lyon, F-69342 Lyon, France
    Dipartimento di Chimica Industriale “Toso Montanari”, Università degli Studi di Bologna, Viale del Risorgimento 4, I-40136 Bologna, Italy
    *Email: [email protected]
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    Orcidhttp://orcid.org/0000-0002-1208-602X
Cite this: J. Chem. Theory Comput. 2020, 16, 6, 3807–3815
Publication Date (Web):May 7, 2020
https://doi.org/10.1021/acs.jctc.0c00269

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Abstract

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Computational modeling and accurate simulations of localized surface plasmon resonance (LSPR) absorption properties are reported for gold nanobipyramids (GNBs), a class of metal nanoparticle that features highly tunable, geometry-dependent optical properties. GNB bicone models with spherical tips performed best in reproducing experimental LSPR spectra while the comparison with other geometrical models provided a fundamental understanding of base shapes and tip effects on the optical properties of GNBs. Our results demonstrated the importance of averaging all geometrical parameters determined from transmission electron microscopy images to build representative models of GNBs. By assessing the performances of LSPR absorption spectra simulations based on a quasi-static approximation, we provided an applicability range of this approach as a function of the nanoparticle size, paving the way to the theoretical study of the coupling between molecular electron densities and metal nanoparticles in GNB-based nanohybrid systems, with potential applications in the design of nanomaterials for bioimaging, optics and photocatalysis.

Introduction

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Metal nanoparticles, noble metals in particular, feature a wide spectral tuning of the localized surface plasmon resonance (LSPR), (1,2) as a function of their size, shape, and dielectric environment. (3−6) Gold nanoparticles (NPs) with bipyramidal shape (gold nanobipyramids, GNBs, see Figure 1) are particularly well-known for their high tunability and optical sensitivity, (7) featuring a narrower plasmon band with respect to other nonspherical nanoparticles, like rods or dog-bone (8−10) and allowing fine-tuning of the plasmon resonance energy. (11−17) Moreover, the tips of gold nanobipyramids enhance the effects of the local electric field generated by the metal nanoparticle, which make these nano-objects particularly sensitive to local changes in the dielectric environment, suitable even for detection of single molecules (18,19) and various technological applications. In particular, given the possibility of producing GNBs with variable size and aspect ratio (AR) at high yields and in almost monodispersed samples, (20,21) these nano-objects represent ideal inorganic partners for the assembly of hybrid organic–inorganic nanoparticles with peculiar optical properties, with potential impact in technological devices for bioimaging, photocatalysis, optics, solar cells, and biotechnology. (22−24)

Figure 1

Figure 1. (a) The GNBs’ models used in this work, including, from left to right the bipyramidal with pentagonal base and spherical tip (BPS), the biconical with spherical tip (BCS) and the biconical with flat tip (BCF) shapes. (b) A schematic representation of the basic geometric parameters of GNBs, with base length (w), height (h), and 2D projected area (in yellow) being extracted from TEM images, from which the nontruncated, ideal height (h′) can be derived.

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The interaction between the optically induced collective excitations of free charges confined in the metal nanoparticle surface and the excitons of organic chromophores is one of the main features of metal–organic nanohybrids. (25) Moreover, upon resonant excitation, LSPR can exceed the diffraction limit and collect light into a subwavelength region, greatly enhancing the electric field acting over optically active molecules adjacent (adsorbed or physisorbed) to the metal surface. (26−28) In general, the LSPR operates quenching or enhancing the photophysical properties of the nearby molecular systems, resulting for instance in modified absorbance and/or fluorescence, or in preserving the photochemical stability of the chromophores by opening nonreactive excited state deactivation processes. (14,29) To allow and control such intriguing synergistic optical properties and to design new nanomaterials for versatile technological applications, computational modeling could be extremely beneficial, as it could provide rationalization of experimental evidence and eventually in silico prediction of relevant properties. However, computing in details the physicochemical properties of metal–organic nanohybrids proves to be a difficult computational challenge. While the nature of the organic component requires a full quantum-mechanical (QM) treatment in order to be predictive and properly interpret molecular electronic properties, the size of the inorganic component renders the QM treatment computationally too expensive, hampering the employment of an homogeneous technique for supramolecular nanohybrid systems. For this reason, hybrid models have been developed combining a QM level treatment and a classical electromagnetism approach for molecules and the inorganic nanostructures, respectively. (30) In particular, state-of-the-art methodologies (31−35) treat the inorganic metallic component within a polarizable continuum model (PCM) approach, (36−38) i.e., as a continuous body characterized by its own frequency dependent dielectric function, while the molecular excitations can be determined by employing the time-dependent density functional theory (TDDFT). (39) Still, such hybrid computational modeling has not been reported for nanohybrids containing gold bipyramids, despite their relevant optical properties, their potential application as inorganic components in nanohybrid materials and their use as seeds for regrowing nanoparticles with various shapes. (11,20) The first theoretical challenge is to achieve an accurate and comprehensive modeling of pure GNBs, with previously reported simulations possessing limited accuracy both in describing structural details of various bipyramidal morphologies (e.g., smooth edges and tips) and in reproducing experimental LSPR absorption maxima as a function of the GNB’s AR. (12,14)
The theoretical treatment of LSPR in noble metal nanoparticles has long been established, (1,40) with methods that generally stem from classical electrodynamics Mie scattering theory, which gives analytical results only for simple spheres, such as spheres, imposing the use of numerical approaches for other shapes, like bipyramids. These methods generally include modeling of the environment around the metallic object as a continuum dielectric, usually proving to be effective in the description of LSPR spectra and near-field enhancements, in the interpretation of experimental observations (41) and in the design new materials for technological applications. (42) For GNBs, the discrete dipole approximation (DDA) (43) has been used to solve numerically the electromagnetic (EM) scattering equations (12,14) for a nano-object, where the three-dimensional solid particle is replaced by a finite array of polarizable point dipoles, with the spacing between the dipoles small compared to the wavelength of the incoming light. Each of these dipoles has an oscillating polarization in response to both an incident plane wave and the electric fields due to all of the other dipoles in the array. This numerical method allows the employment of arbitrary shapes, instead of being restricted to a small number of regular shapes like spheres, spheroids and infinite cylinders, along with the opportunity to introduce anisotropies inside the particle. However, this approach has some limitations in terms of affordability with respect to the number of dipoles employed, which does not allow for a very detailed representation of complex shapes. An alternative approach is to solve numerically the EM scattering equations exploiting the boundary element method (BEM). BEM, in general, is a numerical computational method of solving linear partial differential equations which were reformulated as integral equations. Rather than solving a numerical problem of a set of partial differential equations defined throughout the whole space, BEM maps the problem into an integral equation defined over the boundary of the system. In practice, a three-dimensional problem (like that solved in DDA method) is mapped onto a two-dimensional surface mesh, thus demanding a computational cost that scales with the size of the surface instead of the volume and then allowing for a greater control of the details of the chosen object. The solid particle is represented by a set of apparent surface charges and currents that can be used to solve EM scattering equations and compute the absorption and scattering of the dielectric object. (44−47) In particular, the metal response to the electric fields can be determined using the widespread assumption that the metal behaves as a dielectric for time dependent fields. Within this approach, the solvent can still be described as a continuum dielectric which occupies all the space free from the metal specimen.
In this work, we report the unprecedented modeling of GNBs by means of the BEM approach, comparing the resulting optical properties with DDA results and with a large set of experimental data, and we introduce a BEM-based modeling for future studies of organic–inorganic nanohybrids based on GNBs. We first focused on providing a comprehensive theoretical investigation of GNBs to link the LSPR absorption maxima to their morphological characteristics, i.e., various kinds of tips or possible base geometries, even when a distribution of GNBs (as synthetic nanoparticles usually appear in solution) is taken into account, thus determining the effect of the statistical distribution of geometrical parameters on the LSPR absorption of GNBs with respect to single GNBs. If the size of the NP is comparable to the size of the incident wave, then the full-EM equation is needed. If the size of the NP is much smaller than the incident wave, the full-EM (i.e., Maxwell) equations reduce to just a time dependent Poisson problem. This approximation is called quasi-static (or dipole) approximation (QSA), and it allows straightforwardly to couple organic chromophores described by first principle approaches with the metal NP. (30) However, within this approximation the particle size does not affect the computed LSPR absorption energy but only its intensity, making the QSA simulations of LSPR absorption energies independent from the particle sizes. Here, we employed the BEM approach within the QSA to determine the maximum size of the GNBs that can be modeled with reasonable accuracy, paving the way to the study of GNB-based nanohybrids optical properties.

Computational Details

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Numerical computations of LSPR absorption maxima have been performed using two different codes: Scuff-em, a free, open-source software implementation of the BEM method developed by Reid et al. (47,48) This code solves the full-EM scattering equations, taking into account explicitly the size of the GNBs; and TDPLAS, (49) that is routinely used to compute interaction between molecular electron densities and metal NPs, and presently relies on the QSA approximation.
The BEM approach implemented in Scuff-em makes use of effective (or apparent) electric (K) and magnetic (N) current densities located on the boundary of the nanoparticle and tangential to it to express the EM fields (electric and magnetic field) everywhere in space. By imposing the proper EM boundary conditions at the NP surfaces, it turns out that such current densities should satisfy the linear equation:
(1)
where the integrals are on the NP boundary from the inside (∂Ωr) and from the outside (∂Ωs) of the NP and ΓXX,t is the proper electromagnetic dyadic Green’s function (X=Electric or Magnetic) for the interior (t = r) or the exterior (t = s) of the NP evaluated at the incident EM field frequency. ΓXX,t contains the dependence on the NP dielectric function ϵ(ω) (as well as on the magnetic susceptibility μ(ω), that however we take equal to the vacuum susceptibility μ0 for all frequencies since gold is not a magnetic material); we omit dependence on frequency in the formulas for clarity. The expressions of ΓXX,t can be found in ref (50). E∥inc and H∥inc in eq 1 are the components tangential (∥) to the NP surface of the incident electric and magnetic fields. To numerically solve eq 1, the surface integrals are discretized in finite boundary elements, and the surface current densities K, N are expanded on a finite basis set:
(2)
Converting eq 1 in a standard linear equation problem:
(3)
with
(4)
and
(5)
Z0 is the impedance of free space and |fα⟩ is a vector of basis set elements that are by construction tangent to the surface. Scuff-em makes use in particular of the RWG basis set. (51) Once the vectors K and N have been obtained, they can be used to calculate the EM field power absorbed by the NP (Pabs) via the calculation of the Poynting vector flux through the NP surface:
(6)
TDPLAS exploits the QSA where it is possible to simplify the full EM BEM eq 1. In particular, the theory can be reformulated in terms of apparent charge densities (rather than currents). An account on how to move from full EM BEM equations to QSA ones is given, e.g., in ref (52). In TDPlas implementation, the surface charge density is assumed to be constant on each boundary element i, giving rise to a total charge qi. Such charges are also obtained by solving a linear equation leading to (49)
(7)
where gi(ω) is given by −Einc·si (si is the center of the boundary element i) and:
(8)
is the NP response matrix containing the dielectric function ϵ(ω), the diagonal matrix A collects the areas of the boundary elements and the S and D matrices are related to electric field and electric potential integrals:
(9)
for out of diagonal elements (for diagonal elements see ref (31)). nj is the unit vector normal to the boundary element j and pointing outward. Since ϵ(ω) is complex, also q are complex. Once the charges q are obtained for a unit electric field set along a given direction e, a polarizability elements αfe can be obtained as αfe = ∑fiqi and the overall absorbed power at the frequency ω can be obtained in atomic units as where is the imaginary part and Tr is the trace of.
GNBs’ modeling is based on experimental geometrical parameters extracted from transmission electron microscopy (TEM) data of synthetic GNBs, as reported by Chateau et al., (12) Sánchez-Iglesias et al., (20) and Chateau et al. (21) Among the GNBs synthesized by Chateau et al. (12) we have considered the NPs for which the DDA simulated and the experimental LSPR maxima were reported and whose volumes were explicitly indicated, as determined from TEM images. For the GNBs synthesized by Sánchez-Iglesias et al., (20) we selected the samples where the NPs appeared less aggregated, allowing a more accurate image analysis of the TEM pictures (i.e., the GNBs reported in Figure S10a–c in the Supporting Information of ref (20)).
The analysis of TEM images show that the selected GNBs could have either a pentagonal (bipyramids) or a spherical (bicones) base shape. Indeed, the penta-twinned seeds used for the synthesis of GNBs have pentagonal base but GNBs’ edges are generally strongly smoothed, as observed in 3D tomographic electron microscopy at the single-particle level and in high-resolution TEM images. (11,16,53) Therefore, three GNB model shapes have been here considered: (i) bipyramid with pentagonal base and spherical tip (bipyramid spherical, BPS); (ii) bicone with spherical tip (bicone spherical, BCS); and (iii) bicone with flat tip (bicone flat, BCF). The model shapes and their meshes, built using the code GMSH, (54) are shown in Figure 1a. The smoothed edges are necessary to comply with the BEM method requirement of continuously differentiable surfaces and to minimize as much as possible the nonphysical effects arising from infinitely sharp edges, providing realistic descriptions of tip or edge effects. While for the GNBs synthesized by Chateau et al. (12) the shape (biconical), the AR (including the truncation level from ideal bipyramids), and the size of GNBs (in terms of volume) were explicitly reported, for the remaining GNBs, these parameters were extracted from the TEM images using the image analysis tools provided by ImageJ. (55) The GNBs models have been thus determined, for all shapes, from three experimental geometrical parameters for each single NP: (i) the width of the bipyramidal base (w); (ii) the AR (h/w), where w and height (h) of single particles were considered to be the Feret’s minimum and maximum diameter, respectively; (56) and (iii) the ”ideal” AR (h′/w), namely ARId, as computed by approximating the 2D projection of the GNB to a truncated rhombus (or the union of two symmetric isosceles trapezoids), as depicted in Figure 1b. By simple geometrical considerations, the ARId can be rewritten as a function of parameters that can be directly extracted from TEM images, reading
where A is the 2D projected area of the GNBs as obtained from ImageJ analysis of the TEM images. To build the GNB model of a given sample (associated with an experimental LSPR spectrum), thus, we extracted from its TEM image the w, h and A values for each NP, allowing computing the average ⟨w⟩, ⟨AR⟩, and ⟨ARId⟩ over the full set of NPs present in the sample. These three averaged parameters allow the construction of an average GNB structure for each sample. The standard deviations of these structural parameters, i.e., σ(⟨w⟩), σ(⟨AR⟩), and σ(⟨ARId⟩), were also computed, providing a way to estimate the geometrical uncertainty over the simulated LSPR values, due to the use of a single, average GNB structure as representative of each sample. A full list of the GNBs’s parameters is reported in the SI, see Table S2. Finally, for the dielectric properties of gold, we employed the analytic approach reported in ref (57and58).

Results and Discussion

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Assessment of GNBs’ Model Shapes

Figure 2a illustrates the effects of AR and base size on the LSPR absorption maxima of GNBs particles with the same ARId and shows the comparison between experimental and theoretical values computed solving the full-EM scattering equations, i.e., without limitation in accuracy due to the specific particle sizes and light wavelengths. Previously reported experimental data and DDA simulations (12) are compared with our BEM results, computed with the Scuff-em code for the three model shapes (i.e., BPS, BCS and BCF) here considered (see Computational Details section). First, we point out that the DDA results (obtained with a biconical shape) match experimental LSPR absorption maxima only for larger ARs, while at smaller ARs the absolute errors increase and also the trend is not perfectly reproduced (see Figure 2a and Table S1 in the SI). This behavior is most likely due to the limitations of DDA approach in defining with great details the GNB shape (due to the computational cost of the 3D mapping), which become marginal only when the AR and the size of the NP increase significantly. Our BEM computations, instead, do not suffer of such limitations and indeed they provide excellent agreement with experimental data even at small ARs if the BCS model, i.e., with round base and spherical tips, is chosen. Notably, if the pentagonal base is considered instead, i.e., the BPS model, the BEM simulations reproduce properly the experimental trends but the LSPR maxima are offset by a consistent and systematic red-shift, always larger than 0.07 eV (see Table S1 in the SI). This systematic red-shift with respect to the biconical BCS shape is due to the presence of the extended lateral edges associated with the pentagonal base, an effect that is clearly out-weighting the (small) blue-shift one should expect when the overall particle volume reduces by passing from a biconical to a bipyramidal shape. In fact, the decrease of metal NPs size is generally accompanied by a blue-shift of the plasmonic resonance absorption.

Figure 2

Figure 2. (a) Effects of AR on the LSPR absorption maxima of GNBs particles. Experimental data (12) (in red) are compared with computed values solving the full-EM equations, including previously reported (12) DDA simulations (in blue), and our BEM results adopting the BPS (in yellow), the BCS (in green), and the BCF (in violet) models. (b) Experimental (normalized) absorption electronic spectra of GNBs featuring the various ARs reported in (a), including AR = 2.25 (in dark gray), AR = 2.40 (in red), AR = 2.75 (in blue), and AR = 3.10 (in green), are compared with spectra computed by our BEM approach using the BCS model.

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By comparing the two biconical models, BCS and BCF, it is possible to define the effect of flattening the GNB’s tip, which showed to feature two main contributions: (i) the increase of volume particle passing from a spherical to a flat tip for GNBs, which blue-shifts the BCS’s LSPR absorption with respect to BCF and (ii) the effect of surface sharpening due to the presence of tips, which induces a red-shift of the plasmonic resonance. As shown in Figure 2a, when the GNB with the smallest AR is considered (i.e., AR = 2.25), which also features the smallest base size (i.e., w = 11 nm), the volume variation due to change of tip shape is significant if related to the overall, relatively small particle volume, indicating the former ”volume” effect is probably the dominant one. In fact, this smallest GNB also features a significant truncation percentage of 38% (see Table S1), defined as (1 – h/h′) in %, and thus possesses a blunt tip, this minimizing the tip effect independently on the tips shape (spherical or flat). Overall, this explains why, in this case, the BCS’s absorption is blue-shifts with respect to the BCF one. Conversely, as the AR and the base size are slightly increased (i.e., to AR = 2.40 and w = 15 nm) and the truncation percentage reduced to 27%, the BCS absorption is red-shifted with respect to the BCF model. This result indicates that, in this case, the volume modification has a smaller contribution than in the previous case (reducing the LSPR blue-shift) and the presence of a sharpened tip determines a sizable tip effect (and thus a red-shift) that is clearly larger for the sharp spherical tip than for the planar flat tip. This trend is essentially maintained if the AR and the base size are further increased and the truncation percentage further reduced, but the BCS vs BCF absorption difference tends to shrink as a consequence of the reducing size of the tip with the elongation of the GNB particle, which will make fading the importance of the choice of the tip shape as the AR increases, see Figure 2a.
The BCS model thus provides the best agreement with experimental evidence and hereafter will be used as the reference shape for all remaining simulations. In Figure 2b, the experimental (normalized) absorption spectra of the GNBs at different ARs are compared with BEM simulations using the BCS reference shape. The experimental plasmon resonances are, as expected, strongly prominent over the interband transitions of bulk gold lying at shorter wavelengths (i.e., in the UV spectral window not shown in Figure 2b) while weaker absorptions are found at wavelengths in the 500–600 nm range. Our results suggest that in this spectral region several contributions give rise to such absorptions: (i) the presence of spherical spheres (resulting as byproduct of the GNBs synthesis); (ii) the transverse plasmon resonances due to the interacting light polarized along the short axis of GNBs; and (iii) multipolar resonance absorption peaks. As shown in Figure S4 in the SI, we checked the effects of the polarization of the exciting electromagnetic field over the plasmonic resonances, and we found that, for all GNBs here considered, the transverse resonances are located at 506 nm. Moreover, for the largest GNB (AR = 3.1) an additional absorption peak at around 600 nm due to multipolar resonance can be detected in the simulated spectrum (which disregard contributions from spheres and transverse resonances), suggesting that part of the absorption detected experimentally for this large, elongated GNB, feature such of a contribution. Notably, experimental spectra of even more elongated GNBs than that with AR = 3.1 reported in ref (21) feature clearer signatures of this multipolar contribution, at correspondingly more red-shifted wavelenghts. Finally, as shown in Figure S3, the intensities of the plasmonic bands depend on the volume of the GNBs, i.e., the greater the volume of the particle the more intense is its absorption band, in line with what is known for simpler shapes.

Base Size and Truncation Effects

Given the good agreement between experimental and theoretical LSPR spectra computed using the BEM method for the BSC model, with better accuracy than previously reported DDA computations, we performed simulations on a larger set of synthetic GNBs featuring a wider range of base sizes (up to ca. 37 nm), AR and ARId (low to 1.84 and 3.16, respectively) and tip truncation percentages (up to 48%), as reported in Figure 3 and Table S2 in the SI. As reported in Table 1, the LSPR absorption maxima computed, within the full-EM framework, with the BEM approach and BCS geometrical model feature overall a good agreement with all experimental data, with energy difference discrepancies always below 0.06 eV (see Figure 3b). The simulated LSPR absorptions are computed using an average GNB particle, i.e. averaging the geometrical parameters, i.e. height ⟨h⟩, aspect ratios ⟨AR⟩ and ⟨ARId⟩, that can be extracted from the experimental TEM images, as described in the Computational Details section.
Table 1. Experimental (in nm) and Computed (in nm and eV) LSPR Absorption Maxima for All GNBs Samplesa
exp. LSPR (nm)theory LSPR (nm)theory LSPR (eV)ΔE (eV) (Exp–Comp)geom. var. ξ (eV)W (nm)
639b6221.993–0.050.0834.3
650b6601.8780.030.136.7
650b6261.981–0.070.0523.0
677c6741.839–0.0080.0518.1
698c6831.815–0.040.0720.1
714b7261.7080.030.0421.9
732c7551.6420.050.0736.3
787b7851.579–0.0040.0626.3
a

Theoretical values are computed with BEM method and BSC morphology, using a single GNB particle model based on the average of geometrical parameters (reported in Table S2 in the SI) extracted from experimental TEM images of each GNB sample. Differences between experimental and computed values are reported as ΔE, in eV. Geometrically-induced maximum variations on the computed LSPR energies (ξ, in eV) observed for the ensembles of GNBs in each sample are also reported.

b

Data from ref (21).

c

Data from ref (20).

Figure 3

Figure 3. (a) Comparison of experimental (black solid circles) LSPR absorption maxima and theoretical values (green solid circles), computed with average single-particle BCS models, for all the GNBs considered. These GNBs feature a large geometrical variability, including different base sizes and various ARIds (in colored text) and truncation percentages (in square brackets). For the GNBs TEM images analyzed in this work, the largest difference (ξ) in LSPR energies, with respect to the average single-particle computations, are reported as (±ξ) error bars of theoretical values. (b) Correlation plot of experimental vs simulated absorption maxima.

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In order to assess the uncertainty of the computed LSPR associated with the geometrical variance of the synthetic GNBs, we analyzed TEM images from the samples reported in refs (20and21). We used the standard deviations (±1σ) of the three geometrical parameters ⟨w⟩, ⟨AR⟩, and ⟨ARId⟩ (see the Computational Details section) to build eight (23) GNBs’ “extreme cases” models for each sample and we computed their individual LSPR absorption maxima to have a rough estimate of their variation as a function of these parameters. In Figure 3a we report the largest difference (ξ) in LSPR energy with respect to the average GNBs as (±ξ) error bars, showing that the geometrical uncertainty derived from the extraction of the GNBs’ parameters from TEM images is significantly large at already ±1σ from the average and generally even larger than the difference between the simulated and experimental LSPR absorption maxima. This fact suggests that the sensitivity and accuracy of the BEM approach is sufficiently high that the results of the simulations are mostly affected by the choice of the NP extracted from the TEM image and from the corresponding geometrical parameters. This outcome highlights the importance of averaging all of the geometrical parameters extracted from TEM images rather than selecting one random single NP from the sample. Finally, we tested how much the result of such protocol differs from the explicit computations of all the LSPR absorption maxima of any NP present in the sample. Since these explicit ensemble computations have a computational cost significantly larger than a (averaged) single particle computation, we performed the simulations for only one representative sample. In particular, we selected the GNB sample featuring both a large geometrically induced variation on the LSPR energy (i.e., a large ξ) and one of the largest discrepancy between the experimental LSPR maximum and the single-particle theoretical value (i.e., a “large” ΔE(Exp–Comp)). We have thus computed the LSPR spectrum of the full ensemble of the GNB featuring an experimental LSPR maximum at 639 nm (i.e., 1.940 eV), featuring ξ = 0.08 eV and ΔE(Exp–Comp) = −0.05 eV, and compared it with the spectrum of the (averaged) single-particle, showing a deviation of LSPR maximum of only 0.01 eV and an almost identical LSPR spectra (with obviously a broader line shape in the full ensemble spectrum), as reported in Figures S1 and S2 in the SI.

Base Size Limits for QSA Computations

After validating BEM approach to EM scattering for GNBs particles with broad geometrical variety in terms of base size, ARId, and tip truncation (i.e., AR), we investigated how well QSA results could compare against full-EM computations. The assessment of QSA computations, in fact, is crucial to allow theoretical estimation of interactions between GNBs and molecular transition dipole moments in nanohybrids materials. Figure 4 reports the comparison of the experimental and full-EM simulations data described in section Assessment of GNBs’ model shapes with the QSA estimates of the LSPR absorption maxima using the BSC model. The outcome shows good agreement between the QSA results and the full-EM (and the experimental) data. As expected from the intrinsic limitation of the QSA approach (see the Introduction), the accordance worsens while increasing the GNBs’ particle size, which (in the reported cases) is associated with an increase of the AR.

Figure 4

Figure 4. Comparison of experimental (black solid circles) LSPR absorption maxima and theoretical values for the BCS models computed with full-EM (dark green solid circles) and QSA (light green solid circles) methods.

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In order to better evaluate the error of the QSA calculations as a function of the GNBs’ size, we built a series of GNB models with increasing base size w, keeping the AR and the ARId fixed and then we compared the LSPR absorption maxima computed with the QSA and the full-EM approaches. The outcome of these computations is reported in Figure 5a and it shows how the particle size-independent of QSA estimates of the LSPR absorption maxima converge to the full-EM results for decreasing GNBs’ base sizes.

Figure 5

Figure 5. (a) Comparison between full-EM (colored solid circles) and QSA calculations (colored flat lines) of LSPR absorption maxima, as a function of the GNBs base sizes and for different ARs (color coded from 2.25 to 3.10) and fixed ARId (equal to 3.6), with empty colored circles reporting the experimental data (at specific base sizes). (b) Energy errors (in percentage) on the LSPR absorptions computed with QSA method with respect to the full-EM reference values, as a function of the GNBs’ base size, for different ARs (color coded from 2.25 to 3.10) and fixed ARId (equal to 3.6).

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As previously mentioned, the full-EM computations show how the increase of the particle base size (that, for a given AR and ARId, corresponds to an increase of particle volume) is associated with a red-shift of the LSPR absorption, limiting the accuracy of the QSA computations to a finite range of base sizes, which depends on the chosen AR and ARId. Thus, in order to evaluate the extension of this range we computed the error (in percentage) in QSA absorption energies with respect to full-EM results as a function of the base size, for each AR and for a fixed ARId (equal to 3.6, see Table S1). As shown in Figure 5b, to stay within an error of 5% in LSPR absorption energy, the maximum base size should be lower than 36 nm for this class of GNBs. Considering that the typical base sizes of GNB objects are below 40 nm (as all GNBs investigated here, see Tables S1 and S2 in the SI) and that ARIds smaller than the one selected (that eventually would slightly reduce the maximum base size value) are not quite common, our result definitively represents a good estimation of the typical base size limit that one can reach one modeling GNBs LSPR absorption spectra within the QSA methodology.

Conclusions

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In this work we proved that classical electrodynamics full-EM scattering calculations, solved numerically employing BEM approaches, can accurately describe the LSPR absorption properties of synthetic GNBs’ samples, if biconical models with spherical tips are employed. BEM simulations are sensitive enough to the GNBs’ geometries that can provide results fully consistent with experimental evidence and with higher accuracy than DDA computations. The GNBs’ models can be constructed by extracting geometrical parameters from TEM images of synthetic samples, using a single (random) representative particle, the full set of particles, or an average single-particle obtained by averaging the geometrical parameters over the ensemble of particles. Our results demonstrate that the latter option provides results very similar to the full-ensemble computations, with a gain in computational cost, and suggest that random selection of a single nanoparticle from TEM images to model a GNB could entail a large error on the computed LSPR absorption. Finally, the performances of QSA simulations of GNBs’ LSPR absorption spectra have been compared to the accurate full-EM approach, since reliable QSA computations would allow appropriate characterization of the interactions between molecular electron densities and gold nanoparticles that occur in GNB-based organic nanohybrids. Despite QSA computations of LSPR absorption energies are not sensitive to the particle sizes, they proved to be in good agreement with full-EM calculations for an extended range of GNBs’ base sizes, proving the applicability of this approach to synthetic GNBs and paving the way to the study of the optical properties of GNB-based nanohybrid materials.

Supporting Information

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The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jctc.0c00269.

  • Additional results as shown in Figures S1–S4, Tables S1 and S2, and refs 1 and 2 (PDF)

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Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses). Permission may be obtained from ACS for other uses through requests via the RightsLink permission system: http://pubs.acs.org/page/copyright/permissions.html.

Author Information

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  • Corresponding Authors
    • Stefano Baroni - SISSA—Scuola Internazionale Superiore di Studi Avanzati, Via Bonomea 265, 34136 Trieste, Italy;  Email: [email protected]
    • Stefano Corni - Dipartimento di Scienze Chimiche, Università di Padova, 35131 Padova, Italy;  Istituto di Nanoscienze, Consiglio Nazionale delle Ricerche CNR-NANO, 41125 Modena, Italy;  Orcidhttp://orcid.org/0000-0001-6707-108X;  Email: [email protected]
    • Marco Garavelli - Dipartimento di Chimica Industriale “Toso Montanari”, Università degli Studi di Bologna, Viale del Risorgimento 4, I-40136 Bologna, Italy;  Orcidhttp://orcid.org/0000-0002-0796-289X;  Email: [email protected]
    • Ivan Rivalta - Laboratoire de Chimie UMR 5182, CNRS, Université Lyon 1, Univ Lyon, Ens de Lyon, F-69342 Lyon, France;  Dipartimento di Chimica Industriale “Toso Montanari”, Università degli Studi di Bologna, Viale del Risorgimento 4, I-40136 Bologna, Italy;  Orcidhttp://orcid.org/0000-0002-1208-602X;  Email: [email protected]
  • Authors
    • Jacopo Marcheselli - SISSA—Scuola Internazionale Superiore di Studi Avanzati, Via Bonomea 265, 34136 Trieste, Italy
    • Denis Chateau - Laboratoire de Chimie UMR 5182, CNRS, Université Lyon 1, Univ Lyon, Ens de Lyon, F-69342 Lyon, France
    • Frederic Lerouge - Laboratoire de Chimie UMR 5182, CNRS, Université Lyon 1, Univ Lyon, Ens de Lyon, F-69342 Lyon, France;  Orcidhttp://orcid.org/0000-0003-2909-527X
    • Patrice Baldeck - Laboratoire de Chimie UMR 5182, CNRS, Université Lyon 1, Univ Lyon, Ens de Lyon, F-69342 Lyon, France
    • Chantal Andraud - Laboratoire de Chimie UMR 5182, CNRS, Université Lyon 1, Univ Lyon, Ens de Lyon, F-69342 Lyon, France
    • Stephane Parola - Laboratoire de Chimie UMR 5182, CNRS, Université Lyon 1, Univ Lyon, Ens de Lyon, F-69342 Lyon, France
  • Notes
    The authors declare no competing financial interest.

Acknowledgments

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I.R., M.G., F.L., P.B., C.A., and S.P. thank ENS Lyon (France) and the financial support from the LABEX iMUST (ANR-10-LABX-0064) of Université de Lyon, within the program “Investissements d’Avenir” (ANR-11-IDEX-0007) operated by the French National Research Agency (ANR). S.C. acknowledge funding from the ERC under the Grant ERC-CoG-681285 TAME-Plasmons. I.R. acknowledges the use of HPC resources of the “Pôle Scientifique de Modélisation Numérique” at the ENS Lyon, France.

References

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    Synthesis of PEGylated gold nanostars and bipyramids for intracellular uptake
    Navarro, Julien R. G.; Manchon, Delphine; Lerouge, Frederic; Blanchard, Nicholas P.; Marotte, Sophie; Leverrier, Yann; Marvel, Jacqueline; Chaput, Frederic; Micouin, Guillaume; Gabudean, Ana-Maria; Mosset, Alexis; Cottancin, Emmanuel; Baldeck, Patrice L.; Kamada, Kenji; Parola, Stephane
    Nanotechnology (2012), 23 (46), 465602, 8 pp.CODEN: NNOTER; ISSN:1361-6528. (IOP Publishing Ltd.)
    A great no. of works have focused their research on the synthesis, design and optical properties of gold nanoparticles for potential biol. applications (bioimaging, biosensing). For this kind of application, sharp gold nanostructures appear to exhibit the more interesting features since their surface plasmon bands are very sensitive to the surrounding medium. In this paper, a complete study of PEGylated gold nanostars and PEGylated bipyramidal-like nanostructures is presented. The nanoparticles are prepd. in high yield and their surfaces are covered with a biocompatible polymer. The photophys. properties of gold bipyramids and nanostars, in suspension, are correlated with the optical response of single and isolated objects. The resulting spectra of isolated gold nanoparticles are subsequently correlated to their geometrical structure by transmission electron microscopy. Finally, the PEGylated gold nanoparticles were incubated with melanoma B16-F10 cells. Dark-field microscopy showed that the biocompatible gold nanoparticles were easily internalized and most of them localized within the cells.
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  16. 16
    Navarro, J. R. G.; Manchon, D.; Lerouge, F.; Cottancin, E.; Lermé, J.; Bonnet, C.; Chaput, F.; Mosset, A.; Pellarin, M.; Parola, S. Synthesis, electron tomography and single-particle optical response of twisted gold nano-bipyramids. Nanotechnology 2012, 23, 145707,  DOI: 10.1088/0957-4484/23/14/145707
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    16
    Synthesis, electron tomography and single-particle optical response of twisted gold nano-bipyramids
    Navarro, Julien R. G.; Manchon, Delphine; Lerouge, Frederic; Cottancin, Emmanuel; Lerme, Jean; Bonnet, Christophe; Chaput, Frederic; Mosset, Alexis; Pellarin, Michel; Parola, Stephane
    Nanotechnology (2012), 23 (14), 145707/1-145707/8CODEN: NNOTER; ISSN:1361-6528. (Institute of Physics Publishing)
    A great no. of works focus their interest on the study of gold nanoparticle plasmonic properties. Among those, sharp nanostructures appear to exhibit the more interesting features for further developments. In this paper, a complete study on bipyramidal-like gold nanostructures is presented. The nano-objects are prepd. in high yield using an original method. This chem. process enables a precise control of the shape and the size of the particles. The specific photophys. properties of gold bipyramids in suspension are ripened by recording the plasmonic response of single and isolated objects. Resulting extinction spectra are precisely correlated to their geometrical structure by mean of electron tomog. at the single-particle level. The interplay between the geometrical structure and the optical properties of twisted gold bipyramids is further discussed on the basis of numerical calcns. The influence of several parameters is explored such as the structural aspect ratio or the tip truncation. In the case of an incident excitation polarized along the particle long axis, this study shows how the plasmon resonance position can be sensitive to these parameters and how it can then be efficiently tuned on a large wavelength range.
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  17. 17
    Meena, S. K.; Sulpizi, M. From Gold Nanoseeds to Nanorods: The Microscopic Origin of the Anisotropic Growth. Angew. Chem., Int. Ed. 2016, 55, 11960– 11964,  DOI: 10.1002/anie.201604594
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    17
    From Gold Nanoseeds to Nanorods: The Microscopic Origin of the Anisotropic Growth
    Meena, Santosh Kumar; Sulpizi, Marialore
    Angewandte Chemie, International Edition (2016), 55 (39), 11960-11964CODEN: ACIEF5; ISSN:1433-7851. (Wiley-VCH Verlag GmbH & Co. KGaA)
    Directly manipulating and controlling the size and shape of metal nanoparticles is a key step for their tailored applications. In this work, mol. dynamics simulations were applied to understand the microscopic origin of the asym. growth mechanism in gold nanorods. Different factors influencing the growth were selectively included in the models to unravel the role of the surfactants and ions. In the early stage of the growth, when the seed is only a few nanometers large, a dramatic symmetry breaking occurs as the surfactant layer preferentially covers the (100) and (110) facets, leaving the (111) facets unprotected. This anisotropic surfactant layer in turn promotes anisotropic growth with the less protected tips growing faster. When silver salt is added to the growth soln., the asymmetry of the facets is preserved, but the Br- concn. at the interface increases, resulting in increased surface passivation.
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  18. 18
    Le Ru, E. C.; Grand, J.; Sow, I.; Somerville, W. R. C.; Etchegoin, P. G.; Treguer-Delapierre, M.; Charron, G.; Félidj, N.; Lévi, G.; Aubard, J. A Scheme for Detecting Every Single Target Molecule with Surface-Enhanced Raman Spectroscopy. Nano Lett. 2011, 11, 5013– 5019,  DOI: 10.1021/nl2030344
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    18
    A Scheme for Detecting Every Single Target Molecule with Surface-Enhanced Raman Spectroscopy
    Le Ru, Eric C.; Grand, Johan; Sow, Idrissa; Somerville, Walter R. C.; Etchegoin, Pablo G.; Treguer-Delapierre, Mona; Charron, Gaelle; Felidj, Nordin; Levi, Georges; Aubard, Jean
    Nano Letters (2011), 11 (11), 5013-5019CODEN: NALEFD; ISSN:1530-6984. (American Chemical Society)
    Surface-enhanced Raman spectroscopy (SERS) is now a well-established technique for the detection, under appropriate conditions, of single mols. (SM) adsorbed on metallic nanostructures. However, because of the large variations of the SERS enhancement factor on the surface, only mols. located at the positions of highest enhancement, so-called hot-spots, can be detected at the single-mol. level. As a result, in all SM-SERS studies so far only a small fraction, typically <1%, of mols. are actually obsd. This complicates the anal. of such expts. and means that trace detection via SERS can in principle still be vastly improved. Here the authors propose a simple scheme, based on selective adsorption of the target analyte at the SERS hot-spots only, that allows in principle detection of every single target mol. in soln. The authors also provide a general exptl. methodol., based on the comparison between av. and max. (single mol.) SERS enhancement factors, to verify the efficiency of the authors' approach. The concepts and tools introduced in this work can readily be applied to other SERS systems aiming for detection of every single target mol.
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  19. 19
    Rye, J.-M.; Bonnet, C.; Lerouge, F.; Pellarin, M.; Lermé, J.; Parola, S.; Cottancin, E. Single gold bipyramids on a silanized substrate as robust plasmonic sensors for liquid environments. Nanoscale 2018, 10, 16094– 16101,  DOI: 10.1039/C8NR03400A
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    19
    Single gold bipyramids on a silanized substrate as robust plasmonic sensors for liquid environments
    Rye, Jan-Michael; Bonnet, Christophe; Lerouge, Frederic; Pellarin, Michel; Lerme, Jean; Parola, Stephane; Cottancin, Emmanuel
    Nanoscale (2018), 10 (34), 16094-16101CODEN: NANOHL; ISSN:2040-3372. (Royal Society of Chemistry)
    Sensitive, robust and stable sensors are required to bring biosensing techniques from the forefront of research to clin. and com. settings. To this end, we report on the development of new robust plasmonic sensors consisting of gold nano-bipyramids (BPs) grafted to a glass substrate via silanization, assocd. with a novel setup based on Spatial Modulation Spectroscopy allowing the measurement of the optical response of individual nano-objects in a liq. environment. We thereby show that changes in the refractive index of the medium around individual silanized BPs can be detected by measuring their plasmonic shift with sensitivities comparable to values reported elsewhere and in good agreement with theor. calcns. The optical response is furthermore shown to be stable and robust allowing for repeated measurements in different media and storage over many months. This work opens up new perspectives in the field of plasmonic bio-sensing as our setup is readily adaptable to dynamic liq. measurements and a wide range of applications such as the detection of clin. important analytes or pollutants in water.
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  20. 20
    Sánchez-Iglesias, A.; Winckelmans, N.; Altantzis, T.; Bals, S.; Grzelczak, M.; Liz-Marzán, L. M. High-Yield Seeded Growth of Monodisperse Pentatwinned Gold Nanoparticles through Thermally Induced Seed Twinning. J. Am. Chem. Soc. 2017, 139, 107– 110,  DOI: 10.1021/jacs.6b12143
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    20
    High-Yield Seeded Growth of Monodisperse Pentatwinned Gold Nanoparticles through Thermally Induced Seed Twinning
    Sanchez-Iglesias, Ana; Winckelmans, Naomi; Altantzis, Thomas; Bals, Sara; Grzelczak, Marek; Liz-Marzan, Luis M.
    Journal of the American Chemical Society (2017), 139 (1), 107-110CODEN: JACSAT; ISSN:0002-7863. (American Chemical Society)
    Thermal treatment of small Au seeds results in extensive twinning and a subsequent drastic improvement in the yield ( > 85%) of formation of pentatwinned nanoparticles (NPs), with preselected morphol. (nanorods, bipyramids, and decahedra) and aspect ratio. The "quality" of the seeds thus defines the yield of the obtained NPs, which in the case of nanorods avoids the need for additives such as Ag+ ions. This modified seeded growth method also improves reproducibility, as the seeds can be stored for extended periods of time without compromising the quality of the final NPs. Minor modification of the seeds with Pd allows their localization within the final particles, which opens new avenues toward mechanistic studies. Together, these results represent a paradigm shift in anisotropic gold NP synthesis.
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  21. 21
    Chateau, D.; Desert, A.; Lerouge, F.; Landaburu, G.; Santucci, S.; Parola, S. Beyond the Concentration Limitation in the Synthesis of Nanobipyramids and Other Pentatwinned Gold Nanostructures. ACS Appl. Mater. Interfaces 2019, 11, 39068– 39076,  DOI: 10.1021/acsami.9b12973
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    21
    Beyond the Concentration Limitation in the Synthesis of Nanobipyramids and Other Pentatwinned Gold Nanostructures
    Chateau, Denis; Desert, Anthony; Lerouge, Frederic; Landaburu, Guillaume; Santucci, Stephane; Parola, Stephane
    ACS Applied Materials & Interfaces (2019), 11 (42), 39068-39076CODEN: AAMICK; ISSN:1944-8244. (American Chemical Society)
    Gold nanoparticles offer unique optoelectronic properties relevant for a wide range of processes and products, in biol. and medicine (therapeutic agents, diagnostic, drug delivery), as well as in electronics, photovoltaics, and catalysis. So far, various synthesis methods proposed have led to rather limited concn. and purity of the colloidal suspensions, severely hindering their use. Here, we present a simple and versatile procedure for the synthesis of gold pentatwinned nanostructures, including nanobipyramids based on a seed-mediated growth process that overcomes the concn. limitations of current methods by 2 orders of magnitude. Moreover, our novel process offers quant. yields while easily allowing a fine control of the particles' shape, size (with a high monodispersity), and plasmonic properties. Finally, we demonstrate that our method can be easily upscaled to produce large amts. of nanostructures, up to the gram scale, with minimal waste and postprocessing, thus facilitating their use for further applications and industrial developments.
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  22. 22
    Jiang, R.; Li, B.; Fang, C.; Wang, J. Metal/Semiconductor Hybrid Nanostructures for Plasmon-Enhanced Applications. Adv. Mater. 2014, 26, 5274– 5309,  DOI: 10.1002/adma.201400203
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    22
    Metal/Semiconductor Hybrid Nanostructures for Plasmon-Enhanced Applications
    Jiang, Ruibin; Li, Benxia; Fang, Caihong; Wang, Jianfang
    Advanced Materials (Weinheim, Germany) (2014), 26 (31), 5274-5309CODEN: ADVMEW; ISSN:0935-9648. (Wiley-VCH Verlag GmbH & Co. KGaA)
    A review. Hybrid nanostructures composed of semiconductor and plasmonic metal components are receiving extensive attention. They display extraordinary optical characteristics that are derived from the simultaneous existence and close conjunction of localized surface plasmon resonance and semiconduction, as well as the synergistic interactions between the two components. They have been widely studied for photocatalysis, plasmon-enhanced spectroscopy, biotechnol., and solar cells. In this review, the developments in the field of (plasmonic metal)/semiconductor hybrid nanostructures are comprehensively described. The prepn. of the hybrid nanostructures is first presented according to the semiconductor type, as well as the nanostructure morphol. The plasmonic properties and the enabled applications of the hybrid nanostructures are then elucidated. Lastly, possible future research in this burgeoning field is discussed.
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    Navarro, J. R. Nanocarriers with ultrahigh chromophore loading for fluorescence bio-imaging and photodynamic therapy. Biomaterials 2013, 34, 8344– 8351,  DOI: 10.1016/j.biomaterials.2013.07.032
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    23
    Nanocarriers with ultrahigh chromophore loading for fluorescence bio-imaging and photodynamic therapy
    Navarro, Julien R. G.; Lerouge, Frederic; Cepraga, Cristina; Micouin, Guillaume; Favier, Arnaud; Chateau, Denis; Charreyre, Marie-Therese; Lanoe, Pierre-Henri; Monnereau, Cyrille; Chaput, Frederic; Marotte, Sophie; Leverrier, Yann; Marvel, Jacqueline; Kamada, Kenji; Andraud, Chantal; Baldeck, Patrice L.; Parola, Stephane
    Biomaterials (2013), 34 (33), 8344-8351CODEN: BIMADU; ISSN:0142-9612. (Elsevier Ltd.)
    We describe the design of original nanocarriers that allows for ultrahigh chromophore loading while maintaining the photo-activity of each individual mol. They consist in shells of charged biocompatible polymers grafted on gold nanospheres. The self-organization of extended polymer chains results from repulsive charges and steric interactions that are optimized by tuning the surface curvature of nanoparticles. This type of nano-scaffolds can be used as light-activated theranostic agents for fluorescence imaging and photodynamic therapy. We demonstrate that, labeled with a fluorescent photosensitizer, it can localize therapeutic mols. before triggering the cell death of B16-F10 melanoma with an efficiency that is similar to the efficiency of the polymer conjugate alone, and with the advantage of extremely high local loading of photosensitizers (object concn. in the picomolar range).
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    Campu, A.; Lerouge, F.; Chateau, D.; Chaput, F.; Baldeck, P.; Parola, S.; Maniu, D.; Craciun, A. M.; Vulpoi, A.; Astilean, S.; Focsan, M. Gold NanoBipyramids Performing as Highly Sensitive Dual-Modal Optical Immunosensors. Anal. Chem. 2018, 90, 8567– 8575,  DOI: 10.1021/acs.analchem.8b01689
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    24
    Gold NanoBipyramids Performing as Highly Sensitive Dual-Modal Optical Immunosensors
    Campu, Andreea; Lerouge, Frederic; Chateau, Denis; Chaput, Frederic; Baldeck, Patrice; Parola, Stephane; Maniu, Dana; Craciun, Ana Maria; Vulpoi, Adriana; Astilean, Simion; Focsan, Monica
    Analytical Chemistry (Washington, DC, United States) (2018), 90 (14), 8567-8575CODEN: ANCHAM; ISSN:0003-2700. (American Chemical Society)
    The authors demonstrate the feasibility of gold bipyramidal-shaped nanoparticles (AuBPs) to be used as active plasmonic nanoplatforms for the detection of the biotin-streptavidin interaction in aq. soln. via both Localized Surface Plasmon Resonance and Surface Enhanced Raman Scattering (LSPR/SERS). The authors' proof of concept exploits the precise attachment of the recognition element at the tips of AuBPs, where the electromagnetic field is stronger, which is beneficial to the surface sensitivity of longitudinal LSPR on the local refractive index and to the electromagnetic enhancement of SERS activity, too. Indeed, successive red shifts of the longitudinal LSPR assocd. with increased local refractive index reveal the attachment of para-aminothiophenol (p-ATP) chem. labeled Biotin to the Au surface and the specific capture of the target protein by biotin-functionalized AuBPs. Finite-Difference Time-Domain simulations based on the reconstructed index of refraction confirm LSPR measurements. However, the mol. identification of the biotin-streptavidin interaction remains elusive by LSPR study alone. Remarkably, the authors succeeded to complement the LSPR detection with reliable SERS measurements which permitted to (a) certify the mol. identification of biotin-streptavidin interaction and (b) extend the limit of detection of streptavidin in soln. toward 10-12 M. Finally, to further probe the possibility to implement the AuBPs as dual LSPR-SERS based immunoassays in soln. for real clin. diagnostics, the authors addnl. studied the AuBP's performance to transduce the specific antihuman IgG- human IgG binding event, providing thus a ref. design for building unique plasmonic immunoassays for dual-optical detection of target proteins in aq. soln.
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    Törmä, P.; Barnes, W. L. Strong coupling between surface plasmon polaritons and emitters: a review. Rep. Prog. Phys. 2015, 78, 013901,  DOI: 10.1088/0034-4885/78/1/013901
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    25
    Strong coupling between surface plasmon polaritons and emitters: a review
    Torma P; Barnes W L
    Reports on progress in physics. Physical Society (Great Britain) (2015), 78 (1), 013901 ISSN:.
    In this review we look at the concepts and state-of-the-art concerning the strong coupling of surface plasmon-polariton modes to states associated with quantum emitters such as excitons in J-aggregates, dye molecules and quantum dots. We explore the phenomenon of strong coupling with reference to a number of examples involving electromagnetic fields and matter. We then provide a concise description of the relevant background physics of surface plasmon polaritons. An extensive overview of the historical background and a detailed discussion of more recent relevant experimental advances concerning strong coupling between surface plasmon polaritons and quantum emitters is then presented. Three conceptual frameworks are then discussed and compared in depth: classical, semi-classical and fully quantum mechanical; these theoretical frameworks will have relevance to strong coupling beyond that involving surface plasmon polaritons. We conclude our review with a perspective on the future of this rapidly emerging field, one we are sure will grow to encompass more intriguing physics and will develop in scope to be of relevance to other areas of science.
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    Lakowicz, J. R. Radiative decay engineering 5: metal-enhanced fluorescence and plasmon emission. Anal. Biochem. 2005, 337, 171– 194,  DOI: 10.1016/j.ab.2004.11.026
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    Radiative decay engineering 5: metal-enhanced fluorescence and plasmon emission
    Lakowicz, Joseph R.
    Analytical Biochemistry (2005), 337 (2), 171-194CODEN: ANBCA2; ISSN:0003-2697. (Elsevier)
    A review. Metallic particles and surfaces display diverse and complex optical properties. Examples include the intense colors of noble metal colloids, surface plasmon resonance absorption by thin metal films, and quenching of excited fluorophores near the metal surfaces. Recently, the interactions of fluorophores with metallic particles and surfaces (metals) have been used to obtain increased fluorescence intensities, to develop assays based on fluorescence quenching by gold colloids, and to obtain directional radiation from fluorophores near thin metal films. For metal-enhanced fluorescence it is difficult to predict whether a particular metal structure, such as a colloid, fractal, or continuous surface, will quench or enhance fluorescence. In the present report we suggest how the effects of metals on fluorescence can be explained using a simple concept, based on radiating plasmons (RPs). The underlying physics may be complex but the concept is simple to understand. According to the RP model, the emission or quenching of a fluorophore near the metal can be predicted from the optical properties of the metal structures as calcd. from electrodynamics, Mie theory, and/or Maxwell's equations. For example, according to Mie theory and the size and shape of the particle, the extinction of metal colloids can be due to either absorption or scattering. Incident energy is dissipated by absorption. Far-field radiation is created by scattering. Based on our model small colloids are expected to quench fluorescence because absorption is dominant over scattering. Larger colloids are expected to enhance fluorescence because the scattering component is dominant over absorption. The ability of a metal's surface to absorb or reflect light is due to wavenumber matching requirements at the metal-sample interface. Wavenumber matching considerations can also be used to predict whether fluorophores at a given distance from a continuous planar surface will be emitted or quenched. These considerations suggest that the so called "lossy surface waves" which quench fluorescence are due to induced electron oscillations which cannot radiate to the far-field because wavevector matching is not possible. We suggest that the energy from the fluorophores thought to be lost by lossy surface waves can be recovered as emission by adjustment of the sample to allow wavevector matching. The RP model provides a rational approach for designing fluorophore-metal configurations with the desired emissive properties and a basis for nanophotonic fluorophore technol.
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    Geddes, C. D.; Lakowicz, J. R. Editorial: Metal-Enhanced Fluorescence. J. Fluoresc. 2002, 12, 121– 129,  DOI: 10.1023/A:1016875709579
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    Pompa, P. P.; Martiradonna, L.; Torre, A. D.; Sala, F. D.; Manna, L.; De Vittorio, M.; Calabi, F.; Cingolani, R.; Rinaldi, R. Metal-enhanced fluorescence of colloidal nanocrystals with nanoscale control. Nat. Nanotechnol. 2006, 1, 126– 130,  DOI: 10.1038/nnano.2006.93
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    Metal-enhanced fluorescence of colloidal nanocrystals with nanoscale control
    Pompa, P. P.; Martiradonna, L.; Della Torre, A.; Della Sala, F.; Manna, L.; De Vittorio, M.; Calabi, F.; Cingolani, R.; Rinaldi, R.
    Nature Nanotechnology (2006), 1 (2), 126-130CODEN: NNAABX; ISSN:1748-3387. (Nature Publishing Group)
    Engineering the spectral properties of fluorophores, such as the enhancement of luminescence intensity, can be achieved through coupling with surface plasmons in metallic nanostructures. This process, referred to as metal-enhanced fluorescence, offers promise for a range of applications, including LEDs, sensor technol., microarrays and single-mol. studies. It becomes even more appealing when applied to colloidal semiconductor nanocrystals, which exhibit size-dependent optical properties, have high photochem. stability, and are characterized by broad excitation spectra and narrow emission bands. Other approaches have relied upon the coupling of fluorophores (typically org. dyes) to random distributions of metallic nanoparticles or nanoscale roughness in metallic films. Here, we develop a new strategy based on the highly reproducible fabrication of ordered arrays of Au nanostructures coupled to CdSe/ZnS nanocrystals dispersed in a polymer blend. We demonstrate the possibility of obtaining precise control and a high spatial selectivity of the fluorescence enhancement process.
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    Sau, T. K.; Rogach, A. L.; Jäckel, F.; Klar, T. A.; Feldmann, J. Properties and Applications of Colloidal Nonspherical Noble Metal Nanoparticles. Adv. Mater. 2010, 22, 1805– 1825,  DOI: 10.1002/adma.200902557
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    Properties and Applications of Colloidal Nonspherical Noble Metal Nanoparticles
    Sau, Tapan K.; Rogach, Andrey L.; Jaeckel, Frank; Klar, Thomas A.; Feldmann, Jochen
    Advanced Materials (Weinheim, Germany) (2010), 22 (16), 1805-1825CODEN: ADVMEW; ISSN:0935-9648. (Wiley-VCH Verlag GmbH & Co. KGaA)
    A review. Nanoparticles of noble metals belong to the most extensively studied colloidal systems in the field of nanoscience and nanotechnol. Due to continuing progress in the synthesis of nanoparticles with controlled morphologies, the exploration of unique morphol.-dependent properties has gained momentum. Anisotropic features in nonspherical nanoparticles make them ideal candidates for enhanced chem., catalytic, and local field related applications. Nonspherical plasmon resonant nanoparticles offer favorable properties for their use as anal. tools, or as diagnostic and therapeutic agents. This Review highlights morphol.-dependent properties of nonspherical noble metal nanoparticles with a focus on localized surface plasmon resonance and local field enhancement, as well as their applications in various fields including Raman spectroscopy, fluorescence enhancement, analytics and sensing, photothermal therapy, (bio-)diagnostics, and imaging.
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    Mennucci, B.; Corni, S. Multiscale modelling of photoinduced processes in composite systems. Nat. Rev. Chem. 2019, 3, 315– 330,  DOI: 10.1038/s41570-019-0092-4
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    Corni, S.; Tomasi, J. Enhanced response properties of a chromophore physisorbed on a metal particle. J. Chem. Phys. 2001, 114, 3739– 3751,  DOI: 10.1063/1.1342241
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    Enhanced response properties of a chromophore physisorbed on a metal particle
    Corni, S.; Tomasi, J.
    Journal of Chemical Physics (2001), 114 (8), 3739-3751CODEN: JCPSA6; ISSN:0021-9606. (American Institute of Physics)
    A theor. methodol. is presented to study the electronic response properties of a chromophore physisorbed on a metal particle. In particular the chromophore is treated at ab initio level whereas the metal particle is described through its dielec. properties. The use of a boundary elements method for the resoln. of the electrostatic problem allows the study of particles with complex shapes. The theor. procedure is applied to the study of different quantities such as the chromophore effective polarizability, the UV-VIS absorption of the chromophore coated metal particle, and the surface enhanced Raman scattering (SERS) of the physisorbed mol. for two reliable chromophores (merocyanine dyes) physisorbed on copper and silver metal particles of various sizes and shapes.
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    Corni, S.; Tomasi, J. Surface enhanced Raman scattering from a single molecule adsorbed on a metal particle aggregate: A theoretical study. J. Chem. Phys. 2002, 116, 1156– 1164,  DOI: 10.1063/1.1428349
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    Surface enhanced Raman scattering from a single molecule adsorbed on a metal particle aggregate. A theoretical study
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    Journal of Chemical Physics (2002), 116 (3), 1156-1164CODEN: JCPSA6; ISSN:0021-9606. (American Institute of Physics)
    A methodol. for the theor. evaluation of Raman intensities for a mol. adsorbed on a metal particle aggregate, possibly in the presence of a solvent, is presented. The mol. is treated at the ab initio level, both in the evaluation of ground state electronic d. and nuclear geometry, and in the evaluation of normal modes and Raman scattering factors. The whole metal aggregate, built by exploiting a Cluster-Cluster Aggregation (CCA) model, is described as an ensemble of polarizable dipoles. The metal particles nearest to the mol. are treated as a single complex shaped metal nanoparticle and the quasi electrostatic problem for the mol.-nanoparticle system is solved by a Boundary Element Method (BEM). The solvent is modeled by using the Polarizable Continuum Model (PCM). Applications of the methodol. to systems for which huge enhancements (1013-1014) of Raman intensities were exptl. measured are given.
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    Caricato, M.; Andreussi, O.; Corni, S. Semiempirical (ZINDO-PCM) Approach to Predict the Radiative and Nonradiative Decay Rates of a Molecule Close to Metal Particles. J. Phys. Chem. B 2006, 110, 16652– 16659,  DOI: 10.1021/jp0626418
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    Semiempirical (ZINDO-PCM) Approach to Predict the Radiative and Nonradiative Decay Rates of a Molecule Close to Metal Particles
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    Journal of Physical Chemistry B (2006), 110 (33), 16652-16659CODEN: JPCBFK; ISSN:1520-6106. (American Chemical Society)
    We present an extension of a model previously proposed (Andreussi et al. J. Chem. Phys. 2004, 121, 10190) to treat the effect of a metal particle on the optical properties of a mol. in soln. (close to such a particle) in the framework of the polarizable continuum model (PCM). This extension concerns the combination of such a model with the semiempirical method Zerner's INDO (ZINDO), which allows us to treat large size mol. systems, as the ones normally used in the expts. A refinement of the model is also introduced to take into account the effect of the metal specimen on the absorption process of the mol. system, which affects the probability that a mol. reaches the excited state. Numerical tests are presented to validate the reliability of the ZINDO results with respect to quantum-mech. DFT methods. Comparisons with exptl. results on two different large mol. systems are reported, and the effect of the metal on the absorption process is discussed.
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    Vukovic, S.; Corni, S.; Mennucci, B. Fluorescence Enhancement of Chromophores Close to Metal Nanoparticles. Optimal Setup Revealed by the Polarizable Continuum Model. J. Phys. Chem. C 2009, 113, 121– 133,  DOI: 10.1021/jp808116y
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    Fluorescence Enhancement of Chromophores Close to Metal Nanoparticles. Optimal Setup Revealed by the Polarizable Continuum Model
    Vukovic, Sinisa; Corni, Stefano; Mennucci, Benedetta
    Journal of Physical Chemistry C (2009), 113 (1), 121-133CODEN: JPCCCK; ISSN:1932-7447. (American Chemical Society)
    A direct est. of changes in the radiative and nonradiative decay rates of a chromophore near metal nanoparticles is obtained using a quantum mech. description coupled to the polarizable continuum model. The results account for exptl. obsd. continuous change from decreased to increased fluorescence. The changes are described as the effects of a dependence on the distance and orientation between the chromophore and the metal nanoparticle, as well as the size, shape, no., and type of the metal particles and the influence of the solvent. The chromophore studied was N,N'-dimethylperylene-3,4,9,10-dicarboximide in combination with Ag and Au particles. The study explains and rationalizes how intrinsic characteristics of the metal predetermine the nanoparticle's behavior toward chromophore excitation and decay rates. The optimal setup (shape, position, orientation) that gives the largest enhancement is revealed.
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    Plasmon-Controlled Light-Harvesting: Design Rules for Biohybrid Devices via Multiscale Modeling
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    Nano Letters (2013), 13 (9), 4475-4484CODEN: NALEFD; ISSN:1530-6984. (American Chemical Society)
    Photosynthesis is triggered by the absorption of light by light-harvesting (LH) pigment-protein complexes followed by excitation energy transfer to the reaction center(s). A promising strategy to achieve control on and to improve light harvesting is to complement the LH complexes with plasmonic particles. Here a recently developed QM/MM/continuum approach is used to investigate the LH process of the peridinin-chlorophyll-protein (PCP) complex on a silver island film. The simulations not only reproduce and interpret the expts. but they also suggest general rules to design novel biohybrid devices; hot-spot configurations in which the LH complex is sandwiched between couples of metal aggregates are found to produce the largest amplifications. Indications about the best distances and orientations are also reported together with illumination and emission geometries of the PCP-NP system necessary to achieve the max. enhancement.
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    We present a new method for solving numerically the equations assocd. with solvation continuum models, which also works when the solvent is an anisotropic dielec. or an ionic soln. This method is based on the integral equation formalism. Its theor. background is set up and some numerical results for simple systems are given. This method is much more effective than three-dimensional methods used so far, like finite elements or finite differences, in terms of both numerical accuracy and computational costs.
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    Gold Nanoframes: Very High Surface Plasmon Fields and Excellent Near-Infrared Sensors
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    Journal of the American Chemical Society (2010), 132 (36), 12704-12710CODEN: JACSAT; ISSN:0002-7863. (American Chemical Society)
    The sensing efficiency or factor of noble metal nanoparticles is defined as the wavelength shift of the surface plasmon resonance extinction peak position per unit change in the refractive index of the surrounding medium. The sensitivity of different shapes and sizes of Au nanoparticles was studied by many investigators and found to depend on the plasmon field strength. As a result, the sensitivity factors are larger for hollow nanoparticles than for solid ones of comparable dimensions. This is due to the strong plasmonic fields resulting from the coupling between the external and internal surface plasmon fields in the hollow nanoparticles. The sensitivity factors of a large no. of Au nanoframes of different size and wall thickness were detd. by exptl. and theor. computation (using the discrete dipole approxn. method). The dependence of the sensitivity factors and the plasmon field strength on the wall thickness and the size of the nanoframes was detd. and is discussed. The sensitivity factors increase linearly with the aspect ratio (wall length/wall thickness) of the nanoframes and are esp. sensitive to a decrease in the wall thickness. In comparison with other plasmonic nanoparticles, nanoframes have sensitivity factors that are 12, 7, and 3 times higher than those of Au nanospheres, Au nanocubes, and Au nanorods, resp., as well as more than several hundred units higher than those of comparable-size Au nanocages.
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    The exact soln. of Maxwell's equations in the presence of arbitrarily shaped dielecs. is expressed in terms of surface-integral equations evaluated at the interfaces. The electromagnetic field induced by the passage of an external electron is then calcd. in terms of self-consistently obtained boundary charges and currents. This procedure is shown to be suitable for the simulation of electron energy loss spectra when the materials under consideration are described by local frequency-dependent response functions. The particular cases of translationally invariant interfaces and axially sym. interfaces are discussed in detail. The versatility of this method is emphasized by examples of energy loss spectra for electrons passing near metallic and dielec. wedges, coupled cylinders, spheres, and tori, and other complex geometries, where retardation aspects and Cherenkov losses can sometimes be significant.
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    A review; this tutorial review presents an overview of theor. methods for predicting and understanding the optical response of gold nanoparticles. A crit. comparison is provided, assisting the reader in making a rational choice for each particular problem, while anal. models provide insights into the effects of retardation in large particles and non-locality in small particles. Far- and near-field spectra are discussed, and the relevance of the latter in surface-enhanced Raman spectroscopy and electron energy-loss spectroscopy is emphasized.
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    Hohenester, Ulrich; Truegler, Andreas
    Computer Physics Communications (2012), 183 (2), 370-381CODEN: CPHCBZ; ISSN:0010-4655. (Elsevier B.V.)
    MNPBEM is a Matlab toolbox for the simulation of metallic nanoparticles (MNP), using a boundary element method (BEM) approach. The main purpose of the toolbox is to solve Maxwell's equations for a dielec. environment where bodies with homogeneous and isotropic dielec. functions are sepd. by abrupt interfaces. Although the approach is in principle suited for arbitrary body sizes and photon energies, it is tested (and probably works best) for metallic nanoparticles with sizes ranging from a few to a few hundreds of nanometers, and for frequencies in the optical and near-IR regime. The toolbox has been implemented with Matlab classes. These classes can be easily combined, which has the advantage that one can adapt the simulation programs flexibly for various applications.
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    Real-Time Description of the Electronic Dynamics for a Molecule Close to a Plasmonic Nanoparticle
    Pipolo, Silvio; Corni, Stefano
    Journal of Physical Chemistry C (2016), 120 (50), 28774-28781CODEN: JPCCCK; ISSN:1932-7447. (American Chemical Society)
    The optical properties of mols. close to plasmonic nanostructures greatly differ from their isolated mol. counterparts. To theor. study such systems in a Quantum Chem. perspective, 1 has to take into account that the plasmonic nanostructure (e.g., a metal nanoparticle - NP) is often too large to be treated atomistically. A multiscale description, where the mol. is treated by an ab initio approach and the metal NP by a lower level description, is needed. An extension is presented of 1 such multiscale model (C. and Tomasi, J., 2001) originally inspired by the Polarizable Continuum Model, to a real-time description of the electronic dynamics of the mol. and of the NP. A Time-Dependent CI (TD CI) approach is adopted for the mol., the metal NP is described as a continuous dielec. of complex shape characterized by a Drude-Lorentz dielec. function and the mol.- NP electromagnetic coupling is treated by an equation-of-motion (EOM) extension of the quasi-static Boundary Element Method (BEM). The model includes the effects of both the mutual mol.- NP time-dependent polarization and the modification of the probing electromagnetic field due to the plasmonic resonances of the NP. Such an approach is applied to the study of the light absorption of a model chromophore, LiCN, in the presence of a metal NP of complex shape.
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    Journal of Chemical Physics (2014), 140 (16), 164114/1-164114/16CODEN: JCPSA6; ISSN:0021-9606. (American Institute of Physics)
    Cavity field effects can be defined as the consequences of the solvent polarization induced by the probing electromagnetic field upon spectroscopies of mols. in soln., and enter in the definitions of solute response properties. The polarizable continuum model of solvation (PCM) has been extended in the past years to address the cavity-field issue through the definition of an effective dipole moment that couples to the external electromagnetic field. We present here a rigorous derivation of such cavity-field treatment within the PCM starting from the general radiation-matter Hamiltonian within inhomogeneous dielecs. and recasting the interaction term to a dipolar form within the long wavelength approxn. To this aim we generalize the Goppert-Mayer and Power-Zienau-Woolley gauge transformations, usually applied in vacuo, to the case of a cavity vector potential. Our derivation also allows extending the cavity-field correction in the long-wavelength limit to the velocity gauge through the definition of an effective linear momentum operator. Furthermore, this work sets the basis for the general PCM treatment of the electromagnetic cavity field, capable to describe the radiation-matter interaction in dielec. media beyond the long-wavelength limit, providing also a tool to investigate spectroscopic properties of more complex systems such as mols. close to large nanoparticles. (c) 2014 American Institute of Physics.
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    Canbek, Z. C.; Cortes-Huerto, R.; Testard, F.; Spalla, O.; Moldovan, S.; Ersen, O.; Wisnet, A.; Wang, G.; Goniakowski, J.; Noguera, C.; Menguy, N. Twinned Gold Nanoparticles under Growth: Bipyramids Shape Controlled by Environment. Cryst. Growth Des. 2015, 15, 3637– 3644,  DOI: 10.1021/acs.cgd.5b00121
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    Twinned Gold Nanoparticles under Growth: Bipyramids Shape Controlled by Environment
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    The structure of (Au) bipyramids, very promising for their specific plasmonic properties, is fully analyzed for gradual stages of growth. From combined use of HRTEM (high resoln. transmission electronic microscopy) in specific conditions and SAED (selected area electronic diffraction) anal., the at. structure of these elongated objects of different sizes is extd. (from 2 to 60 nm). In the case of silver(I)-assisted growth from citrate capped seeds, a clear pentatwinned structure, made by the superimposition of specific pairs of crystallog. zones is found for the different size nanoparticles representing the different steps of the growing bipyramids. The exptl. results were analyzed in the framework of a recent atomistic approach developed for metal-environment interactions to account for the stability of multitwinned nanorods or bipyramids in a complex environment. Efficient in describing the multitwinned nanoparticles and the drastic effects of environment on the stabilization of elongated multitwinned shapes, this model supports the exptl. features of bipyramids and nanorods formation from citrate seeds as a function of the nature of the surface chem. ligands: citrate seeds in a growth soln. prepd. without silver(I) yields the formation of a few pentatwinned nanorods, while the silver(I)-assisted growth process mainly leads to pentatwinned bipyramids. The conservation of a bulk pentatwinned structure inherited from isotropic decahedral (i-Dh) seeds all along the growth is retrieved by this approach for two different environments.
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    Molecular Reproduction & Development (2015), 82 (7-8), 518-529CODEN: MREDEE; ISSN:1040-452X. (Wiley-Blackwell)
    SUMMARY : Technol. in microscopy advances rapidly, enabling increasingly affordable, faster, and more precise quant. biomedical imaging, which necessitates correspondingly more-advanced image processing and anal. techniques. A wide range of software is available-from com. to academic, special-purpose to Swiss army knife, small to large-but a key characteristic of software that is suitable for scientific inquiry is its accessibility. Open-source software is ideal for scientific endeavors because it can be freely inspected, modified, and redistributed; in particular, the open-software platform ImageJ has had a huge impact on the life sciences, and continues to do so. From its inception, ImageJ has grown significantly due largely to being freely available and its vibrant and helpful user community. Scientists as diverse as interested hobbyists, tech. assistants, students, scientific staff, and advanced biol. researchers use ImageJ on a daily basis, and exchange knowledge via its dedicated mailing list. Uses of ImageJ range from data visualization and teaching to advanced image processing and statistical anal. The software's extensibility continues to attract biologists at all career stages as well as computer scientists who wish to effectively implement specific image-processing algorithms. In this review, we use the ImageJ project as a case study of how open-source software fosters its suites of software tools, making multitudes of image-anal. technol. easily accessible to the scientific community. We specifically explore what makes ImageJ so popular, how it impacts the life sciences, how it inspires other projects, and how it is self-influenced by coevolving projects within the ImageJ ecosystem. Mol. Reprod. Dev. 2015. © 2015 Wiley Periodicals, Inc.
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    A simple analytic model for the optical properties of gold is proposed. The model includes a min. set of parameters necessary to represent the complex dielec. function of gold in the visible and near-uv regions. Explicit values for the parameters to reproduce the Johnson and Christy data [Phys. Rev. B 6, 4370 (1972)] on the optical properties of gold are provided.
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    Etchegoin, P. G.; Le Ru, E. C.; Meyer, M. Erratum: An analytic model for the optical properties of gold. J. Chem. Phys. 2006, 125, 164705,  DOI: 10.1063/1.2360270
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    An analytic model for the optical properties of gold
    Etchegoin, P. G.; Le Ru, E. C.; Meyer, M.
    Journal of Chemical Physics (2006), 125 (16), 164705/1-164705/3CODEN: JCPSA6; ISSN:0021-9606. (American Institute of Physics)
    A simple analytic model for the optical properties of gold is proposed. The model includes a min. set of parameters necessary to represent the complex dielec. function of gold in the visible and near-uv regions. Explicit values for the parameters to reproduce the Johnson and Christy data [Phys. Rev. B 6, 4370 (1972)] on the optical properties of gold are provided.
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    An analytic model for the optical properties of gold. [Erratum to document cited in CA146:070501]
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    On page 2, the parameters given in Table 1 were obtained from a slightly different equation to Eq. 3. The use of these incorrect parameters in Eq. 3 result in a reasonable representation of the optical properties of gold, but not as accurate a fit as page 2, Figure 1 suggests. The cor. table and figure are provided.
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  • Abstract

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    Figure 1

    Figure 1. (a) The GNBs’ models used in this work, including, from left to right the bipyramidal with pentagonal base and spherical tip (BPS), the biconical with spherical tip (BCS) and the biconical with flat tip (BCF) shapes. (b) A schematic representation of the basic geometric parameters of GNBs, with base length (w), height (h), and 2D projected area (in yellow) being extracted from TEM images, from which the nontruncated, ideal height (h′) can be derived.

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    Figure 2

    Figure 2. (a) Effects of AR on the LSPR absorption maxima of GNBs particles. Experimental data (12) (in red) are compared with computed values solving the full-EM equations, including previously reported (12) DDA simulations (in blue), and our BEM results adopting the BPS (in yellow), the BCS (in green), and the BCF (in violet) models. (b) Experimental (normalized) absorption electronic spectra of GNBs featuring the various ARs reported in (a), including AR = 2.25 (in dark gray), AR = 2.40 (in red), AR = 2.75 (in blue), and AR = 3.10 (in green), are compared with spectra computed by our BEM approach using the BCS model.

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    Figure 3

    Figure 3. (a) Comparison of experimental (black solid circles) LSPR absorption maxima and theoretical values (green solid circles), computed with average single-particle BCS models, for all the GNBs considered. These GNBs feature a large geometrical variability, including different base sizes and various ARIds (in colored text) and truncation percentages (in square brackets). For the GNBs TEM images analyzed in this work, the largest difference (ξ) in LSPR energies, with respect to the average single-particle computations, are reported as (±ξ) error bars of theoretical values. (b) Correlation plot of experimental vs simulated absorption maxima.

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    Figure 4

    Figure 4. Comparison of experimental (black solid circles) LSPR absorption maxima and theoretical values for the BCS models computed with full-EM (dark green solid circles) and QSA (light green solid circles) methods.

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    Figure 5

    Figure 5. (a) Comparison between full-EM (colored solid circles) and QSA calculations (colored flat lines) of LSPR absorption maxima, as a function of the GNBs base sizes and for different ARs (color coded from 2.25 to 3.10) and fixed ARId (equal to 3.6), with empty colored circles reporting the experimental data (at specific base sizes). (b) Energy errors (in percentage) on the LSPR absorptions computed with QSA method with respect to the full-EM reference values, as a function of the GNBs’ base size, for different ARs (color coded from 2.25 to 3.10) and fixed ARId (equal to 3.6).

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    14. 14
      Navarro, J. R. G.; Lerouge, F.; Micouin, G.; Cepraga, C.; Favier, A.; Charreyre, M. T.; Blanchard, N. P.; Lermé, J.; Chaput, F.; Focsan, M.; Kamada, K.; Baldeck, P. L.; Parola, S. Plasmonic bipyramids for fluorescence enhancement and protection against photobleaching. Nanoscale 2014, 6, 5138,  DOI: 10.1039/c3nr06425e
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      14
      Plasmonic bipyramids for fluorescence enhancement and protection against photobleaching
      Navarro, J. R. G.; Lerouge, F.; Micouin, G.; Cepraga, C.; Favier, A.; Charreyre, M. T.; Blanchard, N. P.; Lerme, J.; Chaput, F.; Focsan, M.; Kamada, K.; Baldeck, P. L.; Parola, S.
      Nanoscale (2014), 6 (10), 5138-5145CODEN: NANOHL; ISSN:2040-3372. (Royal Society of Chemistry)
      A great no. of studies focus their interest on the photophys. properties of fluorescent hybrid gold nanoparticles for potential applications in biotechnologies such as imaging and/or treatment. Spherical gold nanoparticles are known to quench a chromophore fluorescent signal, when moieties are located in their close vicinity. The use of a polymer spacer on such a system allowed only partial recovery of the dye emission by controlling the surface to dye distance. Gold-based anisotropic sharp nanostructures appear to exhibit more interesting features due to the strong elec. field generated at their edges and tips. In this paper, a complete study of hybrid fluorescent bipyramidal-like gold nanostructures is presented. We describe the chem. synthesis of gold bipyramids functionalized with fluorescent water-sol. polymers and their photophysics both in soln. and on a single object. We show that the use of a bipyramidal shape instead of a spherical one leads to total recovery of the fluorescence and even to an enhancement of the emission of the dyes by a factor of 1.4.
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    15. 15
      Navarro, J. R. G.; Manchon, D.; Lerouge, F.; Blanchard, N. P.; Marotte, S.; Leverrier, Y.; Marvel, J.; Chaput, F.; Micouin, G.; Gabudean, A.-M.; Mosset, A.; Cottancin, E.; Baldeck, P. L.; Kamada, K.; Parola, S. Synthesis of PEGylated gold nanostars and bipyramids for intracellular uptake. Nanotechnology 2012, 23, 465602,  DOI: 10.1088/0957-4484/23/46/465602
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      15
      Synthesis of PEGylated gold nanostars and bipyramids for intracellular uptake
      Navarro, Julien R. G.; Manchon, Delphine; Lerouge, Frederic; Blanchard, Nicholas P.; Marotte, Sophie; Leverrier, Yann; Marvel, Jacqueline; Chaput, Frederic; Micouin, Guillaume; Gabudean, Ana-Maria; Mosset, Alexis; Cottancin, Emmanuel; Baldeck, Patrice L.; Kamada, Kenji; Parola, Stephane
      Nanotechnology (2012), 23 (46), 465602, 8 pp.CODEN: NNOTER; ISSN:1361-6528. (IOP Publishing Ltd.)
      A great no. of works have focused their research on the synthesis, design and optical properties of gold nanoparticles for potential biol. applications (bioimaging, biosensing). For this kind of application, sharp gold nanostructures appear to exhibit the more interesting features since their surface plasmon bands are very sensitive to the surrounding medium. In this paper, a complete study of PEGylated gold nanostars and PEGylated bipyramidal-like nanostructures is presented. The nanoparticles are prepd. in high yield and their surfaces are covered with a biocompatible polymer. The photophys. properties of gold bipyramids and nanostars, in suspension, are correlated with the optical response of single and isolated objects. The resulting spectra of isolated gold nanoparticles are subsequently correlated to their geometrical structure by transmission electron microscopy. Finally, the PEGylated gold nanoparticles were incubated with melanoma B16-F10 cells. Dark-field microscopy showed that the biocompatible gold nanoparticles were easily internalized and most of them localized within the cells.
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    16. 16
      Navarro, J. R. G.; Manchon, D.; Lerouge, F.; Cottancin, E.; Lermé, J.; Bonnet, C.; Chaput, F.; Mosset, A.; Pellarin, M.; Parola, S. Synthesis, electron tomography and single-particle optical response of twisted gold nano-bipyramids. Nanotechnology 2012, 23, 145707,  DOI: 10.1088/0957-4484/23/14/145707
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      16
      Synthesis, electron tomography and single-particle optical response of twisted gold nano-bipyramids
      Navarro, Julien R. G.; Manchon, Delphine; Lerouge, Frederic; Cottancin, Emmanuel; Lerme, Jean; Bonnet, Christophe; Chaput, Frederic; Mosset, Alexis; Pellarin, Michel; Parola, Stephane
      Nanotechnology (2012), 23 (14), 145707/1-145707/8CODEN: NNOTER; ISSN:1361-6528. (Institute of Physics Publishing)
      A great no. of works focus their interest on the study of gold nanoparticle plasmonic properties. Among those, sharp nanostructures appear to exhibit the more interesting features for further developments. In this paper, a complete study on bipyramidal-like gold nanostructures is presented. The nano-objects are prepd. in high yield using an original method. This chem. process enables a precise control of the shape and the size of the particles. The specific photophys. properties of gold bipyramids in suspension are ripened by recording the plasmonic response of single and isolated objects. Resulting extinction spectra are precisely correlated to their geometrical structure by mean of electron tomog. at the single-particle level. The interplay between the geometrical structure and the optical properties of twisted gold bipyramids is further discussed on the basis of numerical calcns. The influence of several parameters is explored such as the structural aspect ratio or the tip truncation. In the case of an incident excitation polarized along the particle long axis, this study shows how the plasmon resonance position can be sensitive to these parameters and how it can then be efficiently tuned on a large wavelength range.
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    17. 17
      Meena, S. K.; Sulpizi, M. From Gold Nanoseeds to Nanorods: The Microscopic Origin of the Anisotropic Growth. Angew. Chem., Int. Ed. 2016, 55, 11960– 11964,  DOI: 10.1002/anie.201604594
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      17
      From Gold Nanoseeds to Nanorods: The Microscopic Origin of the Anisotropic Growth
      Meena, Santosh Kumar; Sulpizi, Marialore
      Angewandte Chemie, International Edition (2016), 55 (39), 11960-11964CODEN: ACIEF5; ISSN:1433-7851. (Wiley-VCH Verlag GmbH & Co. KGaA)
      Directly manipulating and controlling the size and shape of metal nanoparticles is a key step for their tailored applications. In this work, mol. dynamics simulations were applied to understand the microscopic origin of the asym. growth mechanism in gold nanorods. Different factors influencing the growth were selectively included in the models to unravel the role of the surfactants and ions. In the early stage of the growth, when the seed is only a few nanometers large, a dramatic symmetry breaking occurs as the surfactant layer preferentially covers the (100) and (110) facets, leaving the (111) facets unprotected. This anisotropic surfactant layer in turn promotes anisotropic growth with the less protected tips growing faster. When silver salt is added to the growth soln., the asymmetry of the facets is preserved, but the Br- concn. at the interface increases, resulting in increased surface passivation.
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    18. 18
      Le Ru, E. C.; Grand, J.; Sow, I.; Somerville, W. R. C.; Etchegoin, P. G.; Treguer-Delapierre, M.; Charron, G.; Félidj, N.; Lévi, G.; Aubard, J. A Scheme for Detecting Every Single Target Molecule with Surface-Enhanced Raman Spectroscopy. Nano Lett. 2011, 11, 5013– 5019,  DOI: 10.1021/nl2030344
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      18
      A Scheme for Detecting Every Single Target Molecule with Surface-Enhanced Raman Spectroscopy
      Le Ru, Eric C.; Grand, Johan; Sow, Idrissa; Somerville, Walter R. C.; Etchegoin, Pablo G.; Treguer-Delapierre, Mona; Charron, Gaelle; Felidj, Nordin; Levi, Georges; Aubard, Jean
      Nano Letters (2011), 11 (11), 5013-5019CODEN: NALEFD; ISSN:1530-6984. (American Chemical Society)
      Surface-enhanced Raman spectroscopy (SERS) is now a well-established technique for the detection, under appropriate conditions, of single mols. (SM) adsorbed on metallic nanostructures. However, because of the large variations of the SERS enhancement factor on the surface, only mols. located at the positions of highest enhancement, so-called hot-spots, can be detected at the single-mol. level. As a result, in all SM-SERS studies so far only a small fraction, typically <1%, of mols. are actually obsd. This complicates the anal. of such expts. and means that trace detection via SERS can in principle still be vastly improved. Here the authors propose a simple scheme, based on selective adsorption of the target analyte at the SERS hot-spots only, that allows in principle detection of every single target mol. in soln. The authors also provide a general exptl. methodol., based on the comparison between av. and max. (single mol.) SERS enhancement factors, to verify the efficiency of the authors' approach. The concepts and tools introduced in this work can readily be applied to other SERS systems aiming for detection of every single target mol.
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    19. 19
      Rye, J.-M.; Bonnet, C.; Lerouge, F.; Pellarin, M.; Lermé, J.; Parola, S.; Cottancin, E. Single gold bipyramids on a silanized substrate as robust plasmonic sensors for liquid environments. Nanoscale 2018, 10, 16094– 16101,  DOI: 10.1039/C8NR03400A
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      19
      Single gold bipyramids on a silanized substrate as robust plasmonic sensors for liquid environments
      Rye, Jan-Michael; Bonnet, Christophe; Lerouge, Frederic; Pellarin, Michel; Lerme, Jean; Parola, Stephane; Cottancin, Emmanuel
      Nanoscale (2018), 10 (34), 16094-16101CODEN: NANOHL; ISSN:2040-3372. (Royal Society of Chemistry)
      Sensitive, robust and stable sensors are required to bring biosensing techniques from the forefront of research to clin. and com. settings. To this end, we report on the development of new robust plasmonic sensors consisting of gold nano-bipyramids (BPs) grafted to a glass substrate via silanization, assocd. with a novel setup based on Spatial Modulation Spectroscopy allowing the measurement of the optical response of individual nano-objects in a liq. environment. We thereby show that changes in the refractive index of the medium around individual silanized BPs can be detected by measuring their plasmonic shift with sensitivities comparable to values reported elsewhere and in good agreement with theor. calcns. The optical response is furthermore shown to be stable and robust allowing for repeated measurements in different media and storage over many months. This work opens up new perspectives in the field of plasmonic bio-sensing as our setup is readily adaptable to dynamic liq. measurements and a wide range of applications such as the detection of clin. important analytes or pollutants in water.
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    20. 20
      Sánchez-Iglesias, A.; Winckelmans, N.; Altantzis, T.; Bals, S.; Grzelczak, M.; Liz-Marzán, L. M. High-Yield Seeded Growth of Monodisperse Pentatwinned Gold Nanoparticles through Thermally Induced Seed Twinning. J. Am. Chem. Soc. 2017, 139, 107– 110,  DOI: 10.1021/jacs.6b12143
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      20
      High-Yield Seeded Growth of Monodisperse Pentatwinned Gold Nanoparticles through Thermally Induced Seed Twinning
      Sanchez-Iglesias, Ana; Winckelmans, Naomi; Altantzis, Thomas; Bals, Sara; Grzelczak, Marek; Liz-Marzan, Luis M.
      Journal of the American Chemical Society (2017), 139 (1), 107-110CODEN: JACSAT; ISSN:0002-7863. (American Chemical Society)
      Thermal treatment of small Au seeds results in extensive twinning and a subsequent drastic improvement in the yield ( > 85%) of formation of pentatwinned nanoparticles (NPs), with preselected morphol. (nanorods, bipyramids, and decahedra) and aspect ratio. The "quality" of the seeds thus defines the yield of the obtained NPs, which in the case of nanorods avoids the need for additives such as Ag+ ions. This modified seeded growth method also improves reproducibility, as the seeds can be stored for extended periods of time without compromising the quality of the final NPs. Minor modification of the seeds with Pd allows their localization within the final particles, which opens new avenues toward mechanistic studies. Together, these results represent a paradigm shift in anisotropic gold NP synthesis.
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    21. 21
      Chateau, D.; Desert, A.; Lerouge, F.; Landaburu, G.; Santucci, S.; Parola, S. Beyond the Concentration Limitation in the Synthesis of Nanobipyramids and Other Pentatwinned Gold Nanostructures. ACS Appl. Mater. Interfaces 2019, 11, 39068– 39076,  DOI: 10.1021/acsami.9b12973
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      21
      Beyond the Concentration Limitation in the Synthesis of Nanobipyramids and Other Pentatwinned Gold Nanostructures
      Chateau, Denis; Desert, Anthony; Lerouge, Frederic; Landaburu, Guillaume; Santucci, Stephane; Parola, Stephane
      ACS Applied Materials & Interfaces (2019), 11 (42), 39068-39076CODEN: AAMICK; ISSN:1944-8244. (American Chemical Society)
      Gold nanoparticles offer unique optoelectronic properties relevant for a wide range of processes and products, in biol. and medicine (therapeutic agents, diagnostic, drug delivery), as well as in electronics, photovoltaics, and catalysis. So far, various synthesis methods proposed have led to rather limited concn. and purity of the colloidal suspensions, severely hindering their use. Here, we present a simple and versatile procedure for the synthesis of gold pentatwinned nanostructures, including nanobipyramids based on a seed-mediated growth process that overcomes the concn. limitations of current methods by 2 orders of magnitude. Moreover, our novel process offers quant. yields while easily allowing a fine control of the particles' shape, size (with a high monodispersity), and plasmonic properties. Finally, we demonstrate that our method can be easily upscaled to produce large amts. of nanostructures, up to the gram scale, with minimal waste and postprocessing, thus facilitating their use for further applications and industrial developments.
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    22. 22
      Jiang, R.; Li, B.; Fang, C.; Wang, J. Metal/Semiconductor Hybrid Nanostructures for Plasmon-Enhanced Applications. Adv. Mater. 2014, 26, 5274– 5309,  DOI: 10.1002/adma.201400203
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      22
      Metal/Semiconductor Hybrid Nanostructures for Plasmon-Enhanced Applications
      Jiang, Ruibin; Li, Benxia; Fang, Caihong; Wang, Jianfang
      Advanced Materials (Weinheim, Germany) (2014), 26 (31), 5274-5309CODEN: ADVMEW; ISSN:0935-9648. (Wiley-VCH Verlag GmbH & Co. KGaA)
      A review. Hybrid nanostructures composed of semiconductor and plasmonic metal components are receiving extensive attention. They display extraordinary optical characteristics that are derived from the simultaneous existence and close conjunction of localized surface plasmon resonance and semiconduction, as well as the synergistic interactions between the two components. They have been widely studied for photocatalysis, plasmon-enhanced spectroscopy, biotechnol., and solar cells. In this review, the developments in the field of (plasmonic metal)/semiconductor hybrid nanostructures are comprehensively described. The prepn. of the hybrid nanostructures is first presented according to the semiconductor type, as well as the nanostructure morphol. The plasmonic properties and the enabled applications of the hybrid nanostructures are then elucidated. Lastly, possible future research in this burgeoning field is discussed.
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    23. 23
      Navarro, J. R. Nanocarriers with ultrahigh chromophore loading for fluorescence bio-imaging and photodynamic therapy. Biomaterials 2013, 34, 8344– 8351,  DOI: 10.1016/j.biomaterials.2013.07.032
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      23
      Nanocarriers with ultrahigh chromophore loading for fluorescence bio-imaging and photodynamic therapy
      Navarro, Julien R. G.; Lerouge, Frederic; Cepraga, Cristina; Micouin, Guillaume; Favier, Arnaud; Chateau, Denis; Charreyre, Marie-Therese; Lanoe, Pierre-Henri; Monnereau, Cyrille; Chaput, Frederic; Marotte, Sophie; Leverrier, Yann; Marvel, Jacqueline; Kamada, Kenji; Andraud, Chantal; Baldeck, Patrice L.; Parola, Stephane
      Biomaterials (2013), 34 (33), 8344-8351CODEN: BIMADU; ISSN:0142-9612. (Elsevier Ltd.)
      We describe the design of original nanocarriers that allows for ultrahigh chromophore loading while maintaining the photo-activity of each individual mol. They consist in shells of charged biocompatible polymers grafted on gold nanospheres. The self-organization of extended polymer chains results from repulsive charges and steric interactions that are optimized by tuning the surface curvature of nanoparticles. This type of nano-scaffolds can be used as light-activated theranostic agents for fluorescence imaging and photodynamic therapy. We demonstrate that, labeled with a fluorescent photosensitizer, it can localize therapeutic mols. before triggering the cell death of B16-F10 melanoma with an efficiency that is similar to the efficiency of the polymer conjugate alone, and with the advantage of extremely high local loading of photosensitizers (object concn. in the picomolar range).
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    24. 24
      Campu, A.; Lerouge, F.; Chateau, D.; Chaput, F.; Baldeck, P.; Parola, S.; Maniu, D.; Craciun, A. M.; Vulpoi, A.; Astilean, S.; Focsan, M. Gold NanoBipyramids Performing as Highly Sensitive Dual-Modal Optical Immunosensors. Anal. Chem. 2018, 90, 8567– 8575,  DOI: 10.1021/acs.analchem.8b01689
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      24
      Gold NanoBipyramids Performing as Highly Sensitive Dual-Modal Optical Immunosensors
      Campu, Andreea; Lerouge, Frederic; Chateau, Denis; Chaput, Frederic; Baldeck, Patrice; Parola, Stephane; Maniu, Dana; Craciun, Ana Maria; Vulpoi, Adriana; Astilean, Simion; Focsan, Monica
      Analytical Chemistry (Washington, DC, United States) (2018), 90 (14), 8567-8575CODEN: ANCHAM; ISSN:0003-2700. (American Chemical Society)
      The authors demonstrate the feasibility of gold bipyramidal-shaped nanoparticles (AuBPs) to be used as active plasmonic nanoplatforms for the detection of the biotin-streptavidin interaction in aq. soln. via both Localized Surface Plasmon Resonance and Surface Enhanced Raman Scattering (LSPR/SERS). The authors' proof of concept exploits the precise attachment of the recognition element at the tips of AuBPs, where the electromagnetic field is stronger, which is beneficial to the surface sensitivity of longitudinal LSPR on the local refractive index and to the electromagnetic enhancement of SERS activity, too. Indeed, successive red shifts of the longitudinal LSPR assocd. with increased local refractive index reveal the attachment of para-aminothiophenol (p-ATP) chem. labeled Biotin to the Au surface and the specific capture of the target protein by biotin-functionalized AuBPs. Finite-Difference Time-Domain simulations based on the reconstructed index of refraction confirm LSPR measurements. However, the mol. identification of the biotin-streptavidin interaction remains elusive by LSPR study alone. Remarkably, the authors succeeded to complement the LSPR detection with reliable SERS measurements which permitted to (a) certify the mol. identification of biotin-streptavidin interaction and (b) extend the limit of detection of streptavidin in soln. toward 10-12 M. Finally, to further probe the possibility to implement the AuBPs as dual LSPR-SERS based immunoassays in soln. for real clin. diagnostics, the authors addnl. studied the AuBP's performance to transduce the specific antihuman IgG- human IgG binding event, providing thus a ref. design for building unique plasmonic immunoassays for dual-optical detection of target proteins in aq. soln.
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    25. 25
      Törmä, P.; Barnes, W. L. Strong coupling between surface plasmon polaritons and emitters: a review. Rep. Prog. Phys. 2015, 78, 013901,  DOI: 10.1088/0034-4885/78/1/013901
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      25
      Strong coupling between surface plasmon polaritons and emitters: a review
      Torma P; Barnes W L
      Reports on progress in physics. Physical Society (Great Britain) (2015), 78 (1), 013901 ISSN:.
      In this review we look at the concepts and state-of-the-art concerning the strong coupling of surface plasmon-polariton modes to states associated with quantum emitters such as excitons in J-aggregates, dye molecules and quantum dots. We explore the phenomenon of strong coupling with reference to a number of examples involving electromagnetic fields and matter. We then provide a concise description of the relevant background physics of surface plasmon polaritons. An extensive overview of the historical background and a detailed discussion of more recent relevant experimental advances concerning strong coupling between surface plasmon polaritons and quantum emitters is then presented. Three conceptual frameworks are then discussed and compared in depth: classical, semi-classical and fully quantum mechanical; these theoretical frameworks will have relevance to strong coupling beyond that involving surface plasmon polaritons. We conclude our review with a perspective on the future of this rapidly emerging field, one we are sure will grow to encompass more intriguing physics and will develop in scope to be of relevance to other areas of science.
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      Lakowicz, J. R. Radiative decay engineering 5: metal-enhanced fluorescence and plasmon emission. Anal. Biochem. 2005, 337, 171– 194,  DOI: 10.1016/j.ab.2004.11.026
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      26
      Radiative decay engineering 5: metal-enhanced fluorescence and plasmon emission
      Lakowicz, Joseph R.
      Analytical Biochemistry (2005), 337 (2), 171-194CODEN: ANBCA2; ISSN:0003-2697. (Elsevier)
      A review. Metallic particles and surfaces display diverse and complex optical properties. Examples include the intense colors of noble metal colloids, surface plasmon resonance absorption by thin metal films, and quenching of excited fluorophores near the metal surfaces. Recently, the interactions of fluorophores with metallic particles and surfaces (metals) have been used to obtain increased fluorescence intensities, to develop assays based on fluorescence quenching by gold colloids, and to obtain directional radiation from fluorophores near thin metal films. For metal-enhanced fluorescence it is difficult to predict whether a particular metal structure, such as a colloid, fractal, or continuous surface, will quench or enhance fluorescence. In the present report we suggest how the effects of metals on fluorescence can be explained using a simple concept, based on radiating plasmons (RPs). The underlying physics may be complex but the concept is simple to understand. According to the RP model, the emission or quenching of a fluorophore near the metal can be predicted from the optical properties of the metal structures as calcd. from electrodynamics, Mie theory, and/or Maxwell's equations. For example, according to Mie theory and the size and shape of the particle, the extinction of metal colloids can be due to either absorption or scattering. Incident energy is dissipated by absorption. Far-field radiation is created by scattering. Based on our model small colloids are expected to quench fluorescence because absorption is dominant over scattering. Larger colloids are expected to enhance fluorescence because the scattering component is dominant over absorption. The ability of a metal's surface to absorb or reflect light is due to wavenumber matching requirements at the metal-sample interface. Wavenumber matching considerations can also be used to predict whether fluorophores at a given distance from a continuous planar surface will be emitted or quenched. These considerations suggest that the so called "lossy surface waves" which quench fluorescence are due to induced electron oscillations which cannot radiate to the far-field because wavevector matching is not possible. We suggest that the energy from the fluorophores thought to be lost by lossy surface waves can be recovered as emission by adjustment of the sample to allow wavevector matching. The RP model provides a rational approach for designing fluorophore-metal configurations with the desired emissive properties and a basis for nanophotonic fluorophore technol.
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      Geddes, C. D.; Lakowicz, J. R. Editorial: Metal-Enhanced Fluorescence. J. Fluoresc. 2002, 12, 121– 129,  DOI: 10.1023/A:1016875709579
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      Pompa, P. P.; Martiradonna, L.; Torre, A. D.; Sala, F. D.; Manna, L.; De Vittorio, M.; Calabi, F.; Cingolani, R.; Rinaldi, R. Metal-enhanced fluorescence of colloidal nanocrystals with nanoscale control. Nat. Nanotechnol. 2006, 1, 126– 130,  DOI: 10.1038/nnano.2006.93
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      Metal-enhanced fluorescence of colloidal nanocrystals with nanoscale control
      Pompa, P. P.; Martiradonna, L.; Della Torre, A.; Della Sala, F.; Manna, L.; De Vittorio, M.; Calabi, F.; Cingolani, R.; Rinaldi, R.
      Nature Nanotechnology (2006), 1 (2), 126-130CODEN: NNAABX; ISSN:1748-3387. (Nature Publishing Group)
      Engineering the spectral properties of fluorophores, such as the enhancement of luminescence intensity, can be achieved through coupling with surface plasmons in metallic nanostructures. This process, referred to as metal-enhanced fluorescence, offers promise for a range of applications, including LEDs, sensor technol., microarrays and single-mol. studies. It becomes even more appealing when applied to colloidal semiconductor nanocrystals, which exhibit size-dependent optical properties, have high photochem. stability, and are characterized by broad excitation spectra and narrow emission bands. Other approaches have relied upon the coupling of fluorophores (typically org. dyes) to random distributions of metallic nanoparticles or nanoscale roughness in metallic films. Here, we develop a new strategy based on the highly reproducible fabrication of ordered arrays of Au nanostructures coupled to CdSe/ZnS nanocrystals dispersed in a polymer blend. We demonstrate the possibility of obtaining precise control and a high spatial selectivity of the fluorescence enhancement process.
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      https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BD28Xht1yjt7fI&md5=821564f374e2584a04ebcaeefda57fe1
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      A review. Nanoparticles of noble metals belong to the most extensively studied colloidal systems in the field of nanoscience and nanotechnol. Due to continuing progress in the synthesis of nanoparticles with controlled morphologies, the exploration of unique morphol.-dependent properties has gained momentum. Anisotropic features in nonspherical nanoparticles make them ideal candidates for enhanced chem., catalytic, and local field related applications. Nonspherical plasmon resonant nanoparticles offer favorable properties for their use as anal. tools, or as diagnostic and therapeutic agents. This Review highlights morphol.-dependent properties of nonspherical noble metal nanoparticles with a focus on localized surface plasmon resonance and local field enhancement, as well as their applications in various fields including Raman spectroscopy, fluorescence enhancement, analytics and sensing, photothermal therapy, (bio-)diagnostics, and imaging.
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      Journal of Chemical Physics (2001), 114 (8), 3739-3751CODEN: JCPSA6; ISSN:0021-9606. (American Institute of Physics)
      A theor. methodol. is presented to study the electronic response properties of a chromophore physisorbed on a metal particle. In particular the chromophore is treated at ab initio level whereas the metal particle is described through its dielec. properties. The use of a boundary elements method for the resoln. of the electrostatic problem allows the study of particles with complex shapes. The theor. procedure is applied to the study of different quantities such as the chromophore effective polarizability, the UV-VIS absorption of the chromophore coated metal particle, and the surface enhanced Raman scattering (SERS) of the physisorbed mol. for two reliable chromophores (merocyanine dyes) physisorbed on copper and silver metal particles of various sizes and shapes.
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      Corni, S.; Tomasi, J. Surface enhanced Raman scattering from a single molecule adsorbed on a metal particle aggregate: A theoretical study. J. Chem. Phys. 2002, 116, 1156– 1164,  DOI: 10.1063/1.1428349
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      Journal of Chemical Physics (2002), 116 (3), 1156-1164CODEN: JCPSA6; ISSN:0021-9606. (American Institute of Physics)
      A methodol. for the theor. evaluation of Raman intensities for a mol. adsorbed on a metal particle aggregate, possibly in the presence of a solvent, is presented. The mol. is treated at the ab initio level, both in the evaluation of ground state electronic d. and nuclear geometry, and in the evaluation of normal modes and Raman scattering factors. The whole metal aggregate, built by exploiting a Cluster-Cluster Aggregation (CCA) model, is described as an ensemble of polarizable dipoles. The metal particles nearest to the mol. are treated as a single complex shaped metal nanoparticle and the quasi electrostatic problem for the mol.-nanoparticle system is solved by a Boundary Element Method (BEM). The solvent is modeled by using the Polarizable Continuum Model (PCM). Applications of the methodol. to systems for which huge enhancements (1013-1014) of Raman intensities were exptl. measured are given.
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      Caricato, M.; Andreussi, O.; Corni, S. Semiempirical (ZINDO-PCM) Approach to Predict the Radiative and Nonradiative Decay Rates of a Molecule Close to Metal Particles. J. Phys. Chem. B 2006, 110, 16652– 16659,  DOI: 10.1021/jp0626418
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      Semiempirical (ZINDO-PCM) Approach to Predict the Radiative and Nonradiative Decay Rates of a Molecule Close to Metal Particles
      Caricato, Marco; Andreussi, Oliviero; Corni, Stefano
      Journal of Physical Chemistry B (2006), 110 (33), 16652-16659CODEN: JPCBFK; ISSN:1520-6106. (American Chemical Society)
      We present an extension of a model previously proposed (Andreussi et al. J. Chem. Phys. 2004, 121, 10190) to treat the effect of a metal particle on the optical properties of a mol. in soln. (close to such a particle) in the framework of the polarizable continuum model (PCM). This extension concerns the combination of such a model with the semiempirical method Zerner's INDO (ZINDO), which allows us to treat large size mol. systems, as the ones normally used in the expts. A refinement of the model is also introduced to take into account the effect of the metal specimen on the absorption process of the mol. system, which affects the probability that a mol. reaches the excited state. Numerical tests are presented to validate the reliability of the ZINDO results with respect to quantum-mech. DFT methods. Comparisons with exptl. results on two different large mol. systems are reported, and the effect of the metal on the absorption process is discussed.
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      Vukovic, S.; Corni, S.; Mennucci, B. Fluorescence Enhancement of Chromophores Close to Metal Nanoparticles. Optimal Setup Revealed by the Polarizable Continuum Model. J. Phys. Chem. C 2009, 113, 121– 133,  DOI: 10.1021/jp808116y
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      Fluorescence Enhancement of Chromophores Close to Metal Nanoparticles. Optimal Setup Revealed by the Polarizable Continuum Model
      Vukovic, Sinisa; Corni, Stefano; Mennucci, Benedetta
      Journal of Physical Chemistry C (2009), 113 (1), 121-133CODEN: JPCCCK; ISSN:1932-7447. (American Chemical Society)
      A direct est. of changes in the radiative and nonradiative decay rates of a chromophore near metal nanoparticles is obtained using a quantum mech. description coupled to the polarizable continuum model. The results account for exptl. obsd. continuous change from decreased to increased fluorescence. The changes are described as the effects of a dependence on the distance and orientation between the chromophore and the metal nanoparticle, as well as the size, shape, no., and type of the metal particles and the influence of the solvent. The chromophore studied was N,N'-dimethylperylene-3,4,9,10-dicarboximide in combination with Ag and Au particles. The study explains and rationalizes how intrinsic characteristics of the metal predetermine the nanoparticle's behavior toward chromophore excitation and decay rates. The optimal setup (shape, position, orientation) that gives the largest enhancement is revealed.
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      Andreussi, O.; Biancardi, A.; Corni, S.; Mennucci, B. Plasmon-Controlled Light-Harvesting: Design Rules for Biohybrid Devices via Multiscale Modeling. Nano Lett. 2013, 13, 4475– 4484,  DOI: 10.1021/nl402403v
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      Plasmon-Controlled Light-Harvesting: Design Rules for Biohybrid Devices via Multiscale Modeling
      Andreussi, Oliviero; Biancardi, Alessandro; Corni, Stefano; Mennucci, Benedetta
      Nano Letters (2013), 13 (9), 4475-4484CODEN: NALEFD; ISSN:1530-6984. (American Chemical Society)
      Photosynthesis is triggered by the absorption of light by light-harvesting (LH) pigment-protein complexes followed by excitation energy transfer to the reaction center(s). A promising strategy to achieve control on and to improve light harvesting is to complement the LH complexes with plasmonic particles. Here a recently developed QM/MM/continuum approach is used to investigate the LH process of the peridinin-chlorophyll-protein (PCP) complex on a silver island film. The simulations not only reproduce and interpret the expts. but they also suggest general rules to design novel biohybrid devices; hot-spot configurations in which the LH complex is sandwiched between couples of metal aggregates are found to produce the largest amplifications. Indications about the best distances and orientations are also reported together with illumination and emission geometries of the PCP-NP system necessary to achieve the max. enhancement.
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      New applications of integral equations methods for solvation continuum models: ionic solutions and liquid crystals
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      We present a new method for solving numerically the equations assocd. with solvation continuum models, which also works when the solvent is an anisotropic dielec. or an ionic soln. This method is based on the integral equation formalism. Its theor. background is set up and some numerical results for simple systems are given. This method is much more effective than three-dimensional methods used so far, like finite elements or finite differences, in terms of both numerical accuracy and computational costs.
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      Tomasi, J.; Mennucci, B.; Cammi, R. Quantum Mechanical Continuum Solvation Models. Chem. Rev. 2005, 105, 2999– 3094,  DOI: 10.1021/cr9904009
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      Gold Nanoframes: Very High Surface Plasmon Fields and Excellent Near-Infrared Sensors
      Mahmoud, Mahmoud A.; El-Sayed, Mostafa A.
      Journal of the American Chemical Society (2010), 132 (36), 12704-12710CODEN: JACSAT; ISSN:0002-7863. (American Chemical Society)
      The sensing efficiency or factor of noble metal nanoparticles is defined as the wavelength shift of the surface plasmon resonance extinction peak position per unit change in the refractive index of the surrounding medium. The sensitivity of different shapes and sizes of Au nanoparticles was studied by many investigators and found to depend on the plasmon field strength. As a result, the sensitivity factors are larger for hollow nanoparticles than for solid ones of comparable dimensions. This is due to the strong plasmonic fields resulting from the coupling between the external and internal surface plasmon fields in the hollow nanoparticles. The sensitivity factors of a large no. of Au nanoframes of different size and wall thickness were detd. by exptl. and theor. computation (using the discrete dipole approxn. method). The dependence of the sensitivity factors and the plasmon field strength on the wall thickness and the size of the nanoframes was detd. and is discussed. The sensitivity factors increase linearly with the aspect ratio (wall length/wall thickness) of the nanoframes and are esp. sensitive to a decrease in the wall thickness. In comparison with other plasmonic nanoparticles, nanoframes have sensitivity factors that are 12, 7, and 3 times higher than those of Au nanospheres, Au nanocubes, and Au nanorods, resp., as well as more than several hundred units higher than those of comparable-size Au nanocages.
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      Garcia de Abajo, F. J.; Howie, A. Retarded field calculation of electron energy loss in inhomogeneous dielectrics. Phys. Rev. B: Condens. Matter Mater. Phys. 2002, 65, 115418,  DOI: 10.1103/PhysRevB.65.115418
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      The exact soln. of Maxwell's equations in the presence of arbitrarily shaped dielecs. is expressed in terms of surface-integral equations evaluated at the interfaces. The electromagnetic field induced by the passage of an external electron is then calcd. in terms of self-consistently obtained boundary charges and currents. This procedure is shown to be suitable for the simulation of electron energy loss spectra when the materials under consideration are described by local frequency-dependent response functions. The particular cases of translationally invariant interfaces and axially sym. interfaces are discussed in detail. The versatility of this method is emphasized by examples of energy loss spectra for electrons passing near metallic and dielec. wedges, coupled cylinders, spheres, and tori, and other complex geometries, where retardation aspects and Cherenkov losses can sometimes be significant.
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      Myroshnychenko, V.; Rodriguez-Fernandez, J.; Pastoriza-Santos, I.; Funston, A. M.; Novo, C.; Mulvaney, P.; Liz-Marzan, L. M.; Garcia de Abajo, F. J. Modelling the optical response of gold nanoparticles. Chem. Soc. Rev. 2008, 37, 1792– 1805,  DOI: 10.1039/b711486a
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      Chemical Society Reviews (2008), 37 (9), 1792-1805CODEN: CSRVBR; ISSN:0306-0012. (Royal Society of Chemistry)
      A review; this tutorial review presents an overview of theor. methods for predicting and understanding the optical response of gold nanoparticles. A crit. comparison is provided, assisting the reader in making a rational choice for each particular problem, while anal. models provide insights into the effects of retardation in large particles and non-locality in small particles. Far- and near-field spectra are discussed, and the relevance of the latter in surface-enhanced Raman spectroscopy and electron energy-loss spectroscopy is emphasized.
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      Hohenester, U.; Trügler, A. MNPBEM - A Matlab toolbox for the simulation of plasmonic nanoparticles. Comput. Phys. Commun. 2012, 183, 370– 381,  DOI: 10.1016/j.cpc.2011.09.009
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      Hohenester, Ulrich; Truegler, Andreas
      Computer Physics Communications (2012), 183 (2), 370-381CODEN: CPHCBZ; ISSN:0010-4655. (Elsevier B.V.)
      MNPBEM is a Matlab toolbox for the simulation of metallic nanoparticles (MNP), using a boundary element method (BEM) approach. The main purpose of the toolbox is to solve Maxwell's equations for a dielec. environment where bodies with homogeneous and isotropic dielec. functions are sepd. by abrupt interfaces. Although the approach is in principle suited for arbitrary body sizes and photon energies, it is tested (and probably works best) for metallic nanoparticles with sizes ranging from a few to a few hundreds of nanometers, and for frequencies in the optical and near-IR regime. The toolbox has been implemented with Matlab classes. These classes can be easily combined, which has the advantage that one can adapt the simulation programs flexibly for various applications.
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      Pipolo, S.; Corni, S. Real-Time Description of the Electronic Dynamics for a Molecule Close to a Plasmonic Nanoparticle. J. Phys. Chem. C 2016, 120, 28774– 28781,  DOI: 10.1021/acs.jpcc.6b11084
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      Real-Time Description of the Electronic Dynamics for a Molecule Close to a Plasmonic Nanoparticle
      Pipolo, Silvio; Corni, Stefano
      Journal of Physical Chemistry C (2016), 120 (50), 28774-28781CODEN: JPCCCK; ISSN:1932-7447. (American Chemical Society)
      The optical properties of mols. close to plasmonic nanostructures greatly differ from their isolated mol. counterparts. To theor. study such systems in a Quantum Chem. perspective, 1 has to take into account that the plasmonic nanostructure (e.g., a metal nanoparticle - NP) is often too large to be treated atomistically. A multiscale description, where the mol. is treated by an ab initio approach and the metal NP by a lower level description, is needed. An extension is presented of 1 such multiscale model (C. and Tomasi, J., 2001) originally inspired by the Polarizable Continuum Model, to a real-time description of the electronic dynamics of the mol. and of the NP. A Time-Dependent CI (TD CI) approach is adopted for the mol., the metal NP is described as a continuous dielec. of complex shape characterized by a Drude-Lorentz dielec. function and the mol.- NP electromagnetic coupling is treated by an equation-of-motion (EOM) extension of the quasi-static Boundary Element Method (BEM). The model includes the effects of both the mutual mol.- NP time-dependent polarization and the modification of the probing electromagnetic field due to the plasmonic resonances of the NP. Such an approach is applied to the study of the light absorption of a model chromophore, LiCN, in the presence of a metal NP of complex shape.
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      Pipolo, S.; Corni, S.; Cammi, R. The cavity electromagnetic field within the polarizable continuum model of solvation. J. Chem. Phys. 2014, 140, 164114,  DOI: 10.1063/1.4871373
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      The cavity electromagnetic field within the polarizable continuum model of solvation
      Pipolo, Silvio; Corni, Stefano; Cammi, Roberto
      Journal of Chemical Physics (2014), 140 (16), 164114/1-164114/16CODEN: JCPSA6; ISSN:0021-9606. (American Institute of Physics)
      Cavity field effects can be defined as the consequences of the solvent polarization induced by the probing electromagnetic field upon spectroscopies of mols. in soln., and enter in the definitions of solute response properties. The polarizable continuum model of solvation (PCM) has been extended in the past years to address the cavity-field issue through the definition of an effective dipole moment that couples to the external electromagnetic field. We present here a rigorous derivation of such cavity-field treatment within the PCM starting from the general radiation-matter Hamiltonian within inhomogeneous dielecs. and recasting the interaction term to a dipolar form within the long wavelength approxn. To this aim we generalize the Goppert-Mayer and Power-Zienau-Woolley gauge transformations, usually applied in vacuo, to the case of a cavity vector potential. Our derivation also allows extending the cavity-field correction in the long-wavelength limit to the velocity gauge through the definition of an effective linear momentum operator. Furthermore, this work sets the basis for the general PCM treatment of the electromagnetic cavity field, capable to describe the radiation-matter interaction in dielec. media beyond the long-wavelength limit, providing also a tool to investigate spectroscopic properties of more complex systems such as mols. close to large nanoparticles. (c) 2014 American Institute of Physics.
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      Canbek, Z. C.; Cortes-Huerto, R.; Testard, F.; Spalla, O.; Moldovan, S.; Ersen, O.; Wisnet, A.; Wang, G.; Goniakowski, J.; Noguera, C.; Menguy, N. Twinned Gold Nanoparticles under Growth: Bipyramids Shape Controlled by Environment. Cryst. Growth Des. 2015, 15, 3637– 3644,  DOI: 10.1021/acs.cgd.5b00121
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      Twinned Gold Nanoparticles under Growth: Bipyramids Shape Controlled by Environment
      Canbek, Z. Cansu; Cortes-Huerto, Robinson; Testard, Fabienne; Spalla, Olivier; Moldovan, Simona; Ersen, Ovidiu; Wisnet, Andreas; Wang, Guillaume; Goniakowski, Jacek; Noguera, Claudine; Menguy, Nicolas
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      The structure of (Au) bipyramids, very promising for their specific plasmonic properties, is fully analyzed for gradual stages of growth. From combined use of HRTEM (high resoln. transmission electronic microscopy) in specific conditions and SAED (selected area electronic diffraction) anal., the at. structure of these elongated objects of different sizes is extd. (from 2 to 60 nm). In the case of silver(I)-assisted growth from citrate capped seeds, a clear pentatwinned structure, made by the superimposition of specific pairs of crystallog. zones is found for the different size nanoparticles representing the different steps of the growing bipyramids. The exptl. results were analyzed in the framework of a recent atomistic approach developed for metal-environment interactions to account for the stability of multitwinned nanorods or bipyramids in a complex environment. Efficient in describing the multitwinned nanoparticles and the drastic effects of environment on the stabilization of elongated multitwinned shapes, this model supports the exptl. features of bipyramids and nanorods formation from citrate seeds as a function of the nature of the surface chem. ligands: citrate seeds in a growth soln. prepd. without silver(I) yields the formation of a few pentatwinned nanorods, while the silver(I)-assisted growth process mainly leads to pentatwinned bipyramids. The conservation of a bulk pentatwinned structure inherited from isotropic decahedral (i-Dh) seeds all along the growth is retrieved by this approach for two different environments.
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