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Optoelectronic Properties of Carbon Nanorings: Excitonic Effects from Time-Dependent Density Functional Theory
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Abstract
The electronic structure and size-scaling of optoelectronic properties in cycloparaphenylene carbon nanorings are investigated using time-dependent density functional theory (TDDFT). The TDDFT calculations on these molecular nanostructures indicate that the lowest excitation energy surprisingly becomes larger as the carbon nanoring size is increased, in contradiction with typical quantum confinement effects. In order to understand their unusual electronic properties, I performed an extensive investigation of excitonic effects by analyzing electron-hole transition density matrices and exciton binding energies as a function of size in these nanoring systems. The transition density matrices allow a global view of electronic coherence during an electronic excitation, and the exciton binding energies give a quantitative measure of electron-hole interaction energies in the nanorings. Based on overall trends in exciton binding energies and their spatial delocalization, I find that excitonic effects play a vital role in understanding the unique photoinduced dynamics in these carbon nanoring systems.
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This article has been cited by 5 ACS Journal articles (5 most recent appear below).
Anomalous Optoelectronic Properties of Chiral Carbon Nanorings…and One Ring to Rule Them All
Bryan M. Wong and Jonathan W. LeeThe Journal of Physical Chemistry Letters2011 2 (21), 2702-2706Anomalous Optoelectronic Properties of Chiral Carbon Nanorings…and One Ring to Rule Them All(23)
Bryan M. Wong and Jonathan W. LeeThe Journal of Physical Chemistry Letters2011 2 (21), 2702-2706Carbon nanorings are hoop-shaped, π-conjugated macrocycles that form the fundamental annular segments of single-walled carbon nanotubes (SWNTs). In a very recent report, the structures of chiral carbon nanorings (which may serve as chemical templates for ...
Selective Synthesis of Strained [7]Cycloparaphenylene: An Orange-Emitting Fluorophore
Thomas J. Sisto, Matthew R. Golder, Elizabeth S. Hirst, and Ramesh JastiJournal of the American Chemical Society2011 133 (40), 15800-15802Selective Synthesis of Strained [7]Cycloparaphenylene: An Orange-Emitting Fluorophore
Thomas J. Sisto, Matthew R. Golder, Elizabeth S. Hirst, and Ramesh JastiJournal of the American Chemical Society2011 133 (40), 15800-15802[n]Cycloparaphenylenes, which are short fragments of carbon nanotubes, have unique size-dependent optical properties. In this communication, we describe the first synthesis of [7]cycloparaphenylene ([7]CPP), the smallest cycloparaphenylene prepared to ...
Electronic Properties of Vinylene-Linked Heterocyclic Conducting Polymers: Predictive Design and Rational Guidance from DFT Calculations
Bryan M. Wong and Joseph G. CordaroThe Journal of Physical Chemistry C2011 115 (37), 18333-18341Electronic Properties of Vinylene-Linked Heterocyclic Conducting Polymers: Predictive Design and Rational Guidance from DFT Calculations
Bryan M. Wong and Joseph G. CordaroThe Journal of Physical Chemistry C2011 115 (37), 18333-18341The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid functionals with ...
Optoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory
Bryan M. Wong and Timothy H. HsiehJournal of Chemical Theory and Computation2010 6 (12), 3704-3712Optoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory
Bryan M. Wong and Timothy H. HsiehJournal of Chemical Theory and Computation2010 6 (12), 3704-3712The optoelectronic and excitonic properties in a series of linear acenes (naphthalene up to heptacene) are investigated using range-separated methods within time-dependent density functional theory (TDDFT). In these rather simple systems, it is well-known ...
Magnetically Induced Currents in [n]Cycloparaphenylenes, n = 6−11
Stefan Taubert, Dage Sundholm and Fabio PichierriThe Journal of Organic Chemistry2010 75 (17), 5867-5874Magnetically Induced Currents in [n]Cycloparaphenylenes, n = 6−11
Stefan Taubert, Dage Sundholm and Fabio PichierriThe Journal of Organic Chemistry2010 75 (17), 5867-5874We report calculations of the gauge-independent magnetically induced current densities in [n]cycloparaphenylenes ([n]CP), n = 6−11. In addition to the neutral [n]CPs, the dianion of [6]CP and the current densities of the corresponding metal complexes Li2[...
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History
- Published In Issue December 31, 2009
- Article ASAPDecember 10, 2009
- Received: August 3, 2009
Revised: October 31, 2009
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