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arXiv · 1705.00203

Anharmonicity of vibrational modes in fullerenes

Hengjia Wang·Murray S. Daw
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Abstract

We report a computational study of the anharmonicity of the vibrational modes of various individual fullerenes using the "moments method" [Y. Gao and M. Daw, Modelling Simul. Mater. Sci. Eng. 23 045002 (2015)] with a Tersoff-style potential for carbon. We find that the frequencies of all vibrational modes drop systematically with temperature and the sizes of the individual fullerenes do not affect strongly the anharmonicity of the modes. Comparison is made with available experiments.

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Hengjia Wang, Murray S. Daw. 2017-04-29. Anharmonicity of vibrational modes in fullerenes. https://arxiv.org/abs/1705.00203

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