Abstract
The influence of lithiation process on the HOMO–LUMO gap and the first hyperpolarizability values of corannulene (C20H10) and quadrannulene (C16H8) buckybowls are investigated using density functional theory (DFT) calculations. Lithiation is performed at the bridging position of the C–C bond of benzene rings of quadrannulene and corannulene. The HOMO–LUMO gap of lithiated buckybowls is reduced with respect to pristine ones. The results indicate that the lithiation process causes the remarkable enhancement of the first hyperpolarizability. The time-dependent density functional theory (TD-DFT) calculations are also performed to understand how lithiation affects the first hyperpolarizability values. The present results might be valuable for further theoretical and experimental studies on the electronic and nonlinear optical properties of buckybowl compounds.
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Funding was provided by Shahid Chamran University of Ahvaz (Grant No. 1395).
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Shakerzadeh, E., Kazemimoghadam, F. & Anota, E.C. How Does Lithiation Affect Electro-Optical Features of Corannulene (C20H10) and Quadrannulene (C16H8) Buckybowls?. J. Electron. Mater. 47, 2348–2358 (2018). https://doi.org/10.1007/s11664-018-6069-0
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DOI: https://doi.org/10.1007/s11664-018-6069-0