Mechanical characters of compressed C{n} and endohedral M@C{60} fullerene molecules
碳及内嵌金属原子富勒稀分子的压缩力学特性

By use of the molecular dynamics and quantum mechanics combined method (MD/QM method), the mechanical properties of compressed Cn (n=20, 60, 80, 180) and endohedral M@C60 (M=Na, Al, Fe) fullerene molecules are investigated. According to the calculated results, differences of the mechanical properties of the compressed C20, C60, C80- C180 and M@C60 (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 Fmax and stiffness are, but the lower its invalidation strain li is; (3) all the M@C60 molecules have higher support capability Fmax and invalidation strain li than empty C60 molecule.