Anharmonicity of vibrational modes in fullerenes

被引：6
|
作者：
Wang, Hengjia [1 ]
Daw, Murray S. [1 ]
机构：
[1] Clemson Univ, Dept Phys & Astron, Clemson, SC 29634 USA
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2018年 / 146卷
关键词：
Anharmonicity; Vibrational mode; Fullerene; Empirical potentials; Monte Carlo technique; INFRARED-SPECTROSCOPY; C-60; CARBON;
D O I：
10.1016/j.commatsci.2018.01.028
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
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. (C) 2018 Elsevier B.V. All rights reserved.
引用
收藏
页码：70 / 72
页数：3
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