C60、C60F60及C60H60“分子滚珠”的压缩特性与电子结构

采用量子分子动力学技术,模拟了C60、C60F60与C60H60分子的压缩过程,计算了这些"分子滚珠"受压变形后的电子结构.根据计算结果,对比、分析了三种分子的压缩力学特性以及压缩变形对其电子结构的影响.研究表明,1)三种分子的抗压缩载荷与能量吸收能力有C60F60＞C60H60＞C60的排序,但抗变形能力相当;2)随着压缩变形的增大,三种分子的化学活性增加,但相同应变下,C60F60和C60H60分子有着比C60更好的化学稳定性.

Mechanical Properties and Electronic Structures of Compressed C60, C60F60 and C60H60 Molecular Bearing-balls

By using QMD (quantum molecular dynamics) technique, the compression of C60, C60F60 and C60H60 molecules was simulated, and their electronic structures under compression were calculated. According to the obtained results, the compressive mechanical properties of three molecular bearing-balls, as well as the effects of compressive deformation on their electronic structures, were discussed. It is shown that 1) the load-support and energy-absorbing capabilities of three molecules both have the order of C60F60> C60H60>C60, but their deformation-support capability is comparable, and 2) with the increase of compressive strain, three molecules become more chemically active, but under the same compressive strain the C60F60 and C60H60 have better chemical-stability than the C60.