稀有气体原子注入缺陷性纳米碳管的分子动力学模拟  

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

作　　者：金年庆[1] 滕玉永[1] 顾斌[1] 曾祥华[1] 

机构地区：[1]扬州大学物理科学与技术学院,扬州225002

出　　处：《物理学报》2007年第3期1494-1498,共5页Acta Physica Sinica

基　　金：江苏省普通高校自然科学研究计划资助的课题.

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.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 raregas 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 Ek0 decreases with increasing of the defect size. When the defect radius is less than 4.5 -A, the rare-gas atoms with proper threshold energies can be encapsulated in SWCNT. But when the defect radius is over 4.5 A,the rare-gas atoms can not be encapsulated in SWCNT, and the transport properties of Ar, Kr and Xe will change greatly.

关 键 词：纳米碳管 缺陷 稀有气体原子 分子动力学模拟 

分 类 号：O482[理学—固体物理]