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采用经典分子动力学(MD)方法,使用EDIP(environment-dependent interatomic potential)势描述C纳米管内C原子之间相互作用,对多壁C纳米管由于Stone-Wales缺陷引起外层管高温剥落蒸发现象进行了计算模拟.研究结果表明,高温下多壁C纳米管外层管Stone-Wales缺陷处C原子剧烈振动导致C—C键断裂形成悬键,并逐渐向四周扩散导致外层管剥落蒸发.利用Lindemann指数作为判据,得出多壁C纳米管外层管出现剥落蒸发的温度为2290K左右,与HuangJianyu等实验中观测到多壁C纳米管外层管剥落蒸发现象产生的温度2000℃基本一致.
The classical molecular dynamics (MD) method was used to describe the interaction of C atoms in C nanotubes with EDIP (environment-dependent interatomic potential), and the multi-walled C nanotubes were exfoliated and evaporated due to the Stone-Wales defect The results show that the C-C bonds are broken to form dangling bonds by the C atom of the Stone-Wales defect in the outer tube of multi-walled C nanotubes at high temperature, and they gradually diffuse around to cause the outer tube to peel and evaporate. Using Lindemann index as a criterion, the temperature of exfoliation of the outer tube of multi-walled C nanotubes is found to be about 2290K. In the experiment with HuangJianyu et al. Consistent.