稀有气体原子注入缺陷性纳米碳管的分子动力学模拟

采用TLHT势和经典分子动力学方法研究了稀有气体原子(He，Ne，Ar，Kr，Xe)进入带缺陷的单壁纳米碳管(SWCNT)的动力学过程，计算出了稀有气体原子分别从管壁和管口入射时，它们能封装在SWCNT中的能量阈值E_k0，并与理想结构情形做了比较.结果表明：随着管壁缺陷半径r的增加，E_k0减小；当r<4.5 ?时，给定合适的初始动能，稀有气体原子能封装在纳米碳管中；而r=4.5 ?时，稀有气体原子不能封装在碳管中，且此时缺陷对Ar，Kr和Xe的输运特性有很大影响. 关键词： 纳米碳管 缺陷 稀有气体原子 分子动力学模拟

Study of rare-gas atom injection into defective carbon nanotube by molecular dynamics simulation

Based on the classical molecular dynamics method and using TLHT potential,the dynamic processes of rare-gas atom(He,Ne,Ar,Kr,Xe)injection into defective single-wall carbon nanotube(SWCNT)are investigated.The threshold energies of rare-gas atoms injected into a defective wall and absorbed on an open end of SWCNT are obtained and compared with the case of perfect SWCNT.It shows that the threshold energy E_ k0 decreases with increasing of the defect size.When the defect radius is less than 4.5 !,the rare-gas atoms with proper threshold energies can be encapsulated in SWCNT.But when the defect radius is over 4.5 !,the rare-gas atoms can not be encapsulated in SWCNT,and the transport properties of Ar,Kr and Xe will change greatly.