【摘要】 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Ek0,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,Ek0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.更多还原

【Abstract】 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.更多还原