Open AccessStudy of rare-gas atom injection into defective carbon nanotube by molecular dynamics simulation
Author(s) -
Jin Nian-Qing,
Yun Teng,
Bing-Lin Gu,
Xianghua Zeng
Publication year - 2007
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.56.1494
Subject(s) - rare gas , materials science , molecular dynamics , radius , carbon nanotube , atom (system on chip) , atomic physics , krypton , nanotube , chemical physics , argon , nanotechnology , computational chemistry , chemistry , physics , computer security , computer science , embedded system
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 Ek0 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.