采用分子动力学(MD)与量子力学(QM)相结合的方法, 模拟了C$_{n}$($n$=20、60、80、180) 富勒稀分子, 以及$M$@C$_{60}$($M$=Na、Fe、Al)内嵌金属原子富勒稀分子的对径压缩过程, 获得了各种富勒稀分子的系统能量--变形曲线、载荷--变形曲线、最大承受载荷、 失效应变以及压缩刚度等压缩力学性能数据. 根据模拟的结果, 分析了具有不同幻数$n$、 不同内嵌金属原子的富勒稀分子压缩力学特性的差异. 研究表明, 碳富勒稀分子具有出色的压缩力学性能; 幻数$n$较大的富勒稀分子的最大承受载荷和压缩刚度较大, 但失效应变较小; 与未填充碳富勒稀分子相比, 内嵌金属原子富勒稀分子具有更好的承载能力.
By use of the molecular dynamics and quantum mechanics combined method (MD/QM method), the mechanical properties of compressed C$_{n}$ ($n$=20, 60, 80, 180) and endohedral $M$@C$_{60}$ ($M$=Na, Al, Fe) fullerene molecules are investigated. According to the calculated results, differences of the mechanical properties of the compressed C$_{20}$, C$_{60}$, C$_{80}$, C$_{180}$ and $M$@C$_{60}$ ($M$=Na, Al, Fe) are discussed as well. The results show that, (1) compressed fullerene molecules take on outstanding mechanical properties; (2) the bigger the magic number $n$ for an empty fullerene is, the higher its load support capability $F_{\rm max}$ and stiffness are, but the lower its invalidation strain $l_{\rm i}$ is; (3) all the $M$@C$_{60}$ molecules have higher support capability $F_{\rm max}$ and invalidation strain $l_{\rm i}$ than empty C$_{60}$ molecule.
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