Anharmonicity of vibrational modes in fullerenes

作者：Wang Hengjia; Daw Murray S^*

来源：Computational Materials Science, 2018, 146: 70-72.

DOI：10.1016/j.commatsci.2018.01.028

• Anharmonicity
• Vibrational mode
• Fullerene
• Empirical potentials
• Monte Carlo technique

We report a computational study of the anharmonicity of the vibrational modes of fullerenes using the "moments method" (Gao et al., 2015) with a Tersoff-style potential for carbon. We find that the frequencies of all vibrational modes drop systematically with temperature and that the size of the fullerene does not strongly determine the anharmonicity of its modes. Favorable comparison is made with experiments.

• 出版日期2018-4-15