物理学报2009，Vol.58Issue(11)：7833-7837,5.
模拟研究碳纳米管的热稳定性质
Study on the thermal stability of carbon nanotubes by simulation
摘要
Abstract
Tight-binding molecular dynamics was used to simulate the thermal behavior of carbon nanotubes (CNTs) in this paper. A few kinds of single wall CNTs (SWCNTs) and double wall CNTs (DWCNTs) were studied during the simulation experiment at temperatures of 300--4000 K and the pressure of 1 arm. The results showed that the chiral SWCNTs have higher thermally stability than the armchair and zigzag type, and that the bigger the nanotube diameter is, the more stable the nanotube stucture is for those with the same chiral angles. The DWCNTs with at least one chiral structured wall are more stable than the others, but that with two zigzag wails were damaged badly, which also gives support to the study about SWCNT thermo-stability. One factor to describe CNTs in connection with their thermo-stability was proposed, and some data were theoretically analyzed based on carbon bond structures.关键词
单壁碳纳米管/双壁碳纳米管/分子动力学方法/热稳定性能Key words
SWCNT/DWCNT/molecule dynamics method/thermal stability分类
化学化工引用本文复制引用
朱亚波,鲍振,蔡存金,杨玉杰..模拟研究碳纳米管的热稳定性质[J].物理学报,2009,58(11):7833-7837,5.基金项目
江苏省自然科学研究基金(批准号:BK2008129)和中国矿业大学科技研究基金(批准号:ON060164)资助的课题.Project supported by the Jiangsu Natural Science Foundation (Grant No. Bk2008129), CUMT Science and Technology Foundation (Grant No. ON060164). （批准号:BK2008129）
