摘要
采用Tersoff-Brenner势与L—J势的分子动力学方法，研究了双石墨层作用下C32、C60、C180以及C60@C180富勒烯分子的压缩力学特性。根据计算结果，讨论了几种富勒烯压缩过程中的变形、能量、压缩栽荷等的变化及其差异。研究表明，由于分子几何构形上的差异，压缩时，C180出现了明显的“塌陷”现象，“塌陷”过程中，能量及外载荷一度下降；几种富勒烯压缩时的能量吸收能力排序为：C32〉C60〉C60@C180〉C180，承载能力的排序为：C60@C180〉C180〉C60〉C32。
By using Tersoff-Brenner potential function based on MD（Molecular Dynamics） method, the mechanical properties of C32, C60; C180 and C60@ C180 fullerene molecules under the action of double graphite layers were investigated. According to the results of calculation, the differences of their deformation, energy, and external loading during the compression were discussed. The results show that only the C180 fullerene caves in,and after the caving-in its compressive loading abruptly decrease under compression. Their orders of the energy-absorbing and load-support capability are C32 〉 C60 〉 C60@ C180 〉 C180 and C60@ C180 〉 C180 〉 C60 〉 C32, respectively.
