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采用TLHT势和经典分子动力学方法,对Ne原子进入单壁纳米碳管(single-wall carbon nanctube,SWCNT)的动力学过程进行了模拟.根据计算结果,讨论了Ne原子在SWCNT形成稳定振荡的条件及其振荡频率的影响因素.研究表明,Ne原子在碳管半径范围为3.5~6.1可以稳定性振荡,而与SWCNT的类型无关.同时还发现Ne原子的振荡频率与管径、管长和螺旋性有关,随管径和管长的增大而减小,而Ne原子在扶手椅型纳米碳管的周期比在锯齿型的纳米碳管的周期长,表明原子在扶手椅型纳米碳管中滑动摩擦阻力比后者要大.
The kinetics of Ne atom entering single-walled carbon nanocube (SWCNT) was simulated by using TLHT potential and classical molecular dynamics method.According to the calculation results, the formation of stable oscillation of Ne atom at SWCNT Conditions and the factors affecting the oscillation frequency.The results show that the Ne atom oscillates stably with a carbon nanotube radius of 3.5 ~ 6.1 and has no relation with the type of SWCNT.It is also found that the oscillation frequency and diameter of Ne atoms, And helical, with the diameter and tube length decreases, and the Ne atom in the armchair carbon nanotubes period than in the zigzag carbon nanotubes cycle, indicating that the atoms in the armchair carbon nano Pipe sliding friction than the latter big.