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Probing Raman Enhancement in a Dopamine–Ti2O4 Hybrid Using Stretched Molecular Geometries
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    Probing Raman Enhancement in a Dopamine–Ti2O4 Hybrid Using Stretched Molecular Geometries
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    Laboratoire de Chimie Théorique, UPMC Univ Paris 06, UMR 7616, F-75005 Paris, France
    Laboratoire de Chimie Théorique, CNRS, UMR 7616, F-75005 Paris, France
    § Institut des Sciences Moléculaires, CNRS and UMR8214, Bât 350, Université Paris Sud, 91405 Orsay, France
    Department of Chemistry and Biochemistry, Arizona State University, Tempe, Arizona 85287-1604, United States
    Department of Chemistry, Northwestern University, Evanston, Illinois 60208 United States
    # Center for Nanoscale Materials, Argonne National Laboratory, Argonne, Illinois 60439, United States
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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2014, 118, 7, 1196–1202
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    https://doi.org/10.1021/jp410781y
    Published January 23, 2014
    Copyright © 2014 American Chemical Society

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    Hybrids consisting of a metal oxide nanoparticle and a molecule show strong enhancement of Raman modes due to an interfacial charge transfer process that induces the formation of midgap states, thereby reducing the effective gap compared to that of the nanoparticle and creating the posibility of an electronic resonance at energies substantially lower than the nanoparticles’s band gap. We have developed a simple methodology to mimic the presence of the nanoparticle through a deformation of the bond involved in the chemical binding between the two entities forming the hybrid. The results provide a convincing interpretative frame to the enhancements observed in Raman spectra when all atoms are included. In addition, these enhancements can be correlated to a crossing of excited molecular orbitals that take part in the virtual excitation associated with the Raman process. We illustrate our method for the dopamine–Ti2O4 hybrid using the most acidic molecular O–H bond as the control parameter for the deformation.

    Copyright © 2014 American Chemical Society

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    This article is cited by 7 publications.

    1. Shucheng Liu, Jinxin Liu, Jianming Pan, Jialu Luo, Xiangheng Niu, Tao Zhang, and Fengxian Qiu . Two Are Better than One: Halloysite Nanotubes-Supported Surface Imprinted Nanoparticles Using Synergy of Metal Chelating and Low pKa Boronic Acid Monomers for Highly Specific Luteolin Binding under Neutral Condition. ACS Applied Materials & Interfaces 2017, 9 (38) , 33191-33202. https://doi.org/10.1021/acsami.7b11426
    2. E. Luppi, I. Urdaneta, and M. Calatayud . Photoactivity of Molecule–TiO2 Clusters with Time-Dependent Density-Functional Theory. The Journal of Physical Chemistry A 2016, 120 (27) , 5115-5124. https://doi.org/10.1021/acs.jpca.6b00477
    3. I. Urdaneta, A. Keller, O. Atabek, J. L. Palma, D. Finkelstein-Shapiro, P. Tarakeshwar, V. Mujica, and M. Calatayud . Dopamine Adsorption on TiO2 Anatase Surfaces. The Journal of Physical Chemistry C 2014, 118 (35) , 20688-20693. https://doi.org/10.1021/jp506156e
    4. John R. Lombardi and Ronald L. Birke . Theory of Surface-Enhanced Raman Scattering in Semiconductors. The Journal of Physical Chemistry C 2014, 118 (20) , 11120-11130. https://doi.org/10.1021/jp5020675
    5. Priya Dharmalingam, Krishnan Venkatakrishnan, Bo Tan. An atomic-defect enhanced Raman scattering (DERS) quantum probe for molecular level detection – Breaking the SERS barrier. Applied Materials Today 2019, 16 , 28-41. https://doi.org/10.1016/j.apmt.2019.04.016
    6. Wenlong Wu, Zhonghai Zhang. Defect-engineered TiO 2 nanotube photonic crystals for the fabrication of near-infrared photoelectrochemical sensor. J. Mater. Chem. B 2017, 5 (25) , 4883-4889. https://doi.org/10.1039/C7TB01081H
    7. Yoelvis Orozco‐Gonzalez, Pilarisetty Tarakeshwar, Sylvio Canuto, Vladimiro Mujica. Solvent Effects on the Dynamic Polarizability and Raman Response of Molecule–Metal Oxide Hybrid Clusters. ChemPhysChem 2016, 17 (16) , 2590-2595. https://doi.org/10.1002/cphc.201600164

    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2014, 118, 7, 1196–1202
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jp410781y
    Published January 23, 2014
    Copyright © 2014 American Chemical Society

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