Giant quantum anharmonic effects on the stability, vibrational and optical properties of cyclo[4n+2]carbon

Cyclo[4n+2]carbons are sp-bonded carbon rings in which Hückel rule predicts a fully symmetric structure that is, however, in competition with the second order Jahn–Teller (Peierls) distortion. This picture, however, neglects the crucial role played by nuclear quantum effects. Here we investigate the...

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Bibliographic Details

Published in:	Carbon Trends
Main Authors:	Davide Romanin, Matteo Calandra
Format:	Article
Language:	English
Published:	Elsevier 2022-10-01
Subjects:	Cyclocarbons Quantum anharmonicity Vibrational and optical properties Density functional theory
Online Access:	http://www.sciencedirect.com/science/article/pii/S2667056922000633