Anomalous Optoelectronic Properties of Chiral Carbon Nanorings...and One Ring to Rule Them All

Abstract

Carbon nanorings are hoop-shaped, π-conjugated macrocycles which 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 synthesizing chiral nanotubes) were experimentally synthesized and characterized for the first time. Here, in our communication, we show that the excited-state properties of these unique chiral nanorings exhibit anomalous and extremely interesting optoelectronic properties, with excitation energies growing larger as a function of size (in contradiction with typical quantum confinement effects). While the first electronic excitation in armchair nanorings is forbidden with a weak oscillator strength, we find that the same excitation in chiral nanorings is allowed due to a strong geometric symmetry breaking. Most importantly, among all the possible nanorings synthesized in this fashion, we show that only one ring, corresponding to a SWNT with chiral indices (n+3,n+1), is extremely special with large photoinduced transitions that are most readily observable in spectroscopic experiments.

Accepted by the Journal of Physical Chemistry Letters

References in corpus (9)

• The radical character of the acenes: A density matrix renormalization group study
• Optoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory
• Coumarin Dyes for Dye-Sensitized Solar Cells - A Long-Range-Corrected Density Functional Study
• Absorption and Fluorescence Properties of Oligothiophene Biomarkers from Long-Range-Corrected Time-Dependent Density Functional Theory
• Optoelectronic Properties of Carbon Nanorings: Excitonic Effects from Time-Dependent Density Functional Theory
• Nanoscale Effects on Heterojunction Electron Gases in GaN/AlGaN Core/Shell Nanowires
• Electronic Properties of Vinylene-Linked Heterocyclic Conducting Polymers: Predictive Design and Rational Guidance from DFT Calculations
• Self-assembled cyclic oligothiophene nanotubes: electronic properties from a dispersion-corrected hybrid functional
• Color Detection Using Chromophore-Nanotube Hybrid Devices

Cited by in corpus (3)

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• Unusual Bandgap Oscillations in Template-Directed π-Conjugated Porphyrin Nanotubes
• Improved Strategies for Fermionic Quantum Simulation with Global Interactions