Study of rare-gas atom injection into defective carbon nanotube by molecular dynamics simulation
稀有气体原子注入缺陷性纳米碳管的分子动力学模拟

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.