碳纳米管高温热稳定性与结构的关系  

Molecular Dynamics Research on High Temperature Thermo-stability of Carbon Nanotube

作　　者：姚振华[1] 朱长纯[1] 程敏[1] 刘君华[1] 

机构地区：[1]西安交通大学电子科学与技术系,陕西西安710049

出　　处：《液晶与显示》2002年第1期49-54,共6页Chinese Journal of Liquid Crystals and Displays

基　　金：国家自然科学基金;国家博士点基金资助项目 ( 6 0 0 36 0 1 6 ;5 0 0 70 1 6 )

摘　　要：使用分子动力学方法对单壁碳纳米管高温下的结构进行了计算机模拟。对扶手椅结构 (1 0 ,1 0 )和 (2 0 ,2 0 )的单壁碳纳米管进行了模拟 ,结果表明 ,碳纳米管开头端由于能量弛豫过程 ,直径比内部略大 ,在温度逐渐升高之后 ,构成纳米管的碳原子逐渐偏离晶格位置 ,小直径的碳纳米管在 3 0 0 0K温度之下结构是稳定的 ;The structure of Single-wall Carbon Nanotube (SWCNT) in high temperature is simulated by using molecular dynamics (MD). The MD simulation was carried out on armchaired SWCNT (10, 10) and (20, 20), respectively. The results show that the diameter of SWCNT at open end is slightly larger than that at body part due to energy relaxation. The carbon atoms deviate from the original lattice location when the temperature is rising. It can be seen that the structure of SWCNT with small diameter is steady below 3 000 K, and the thermo-stability of nanotubes with small diameter is better than that with large diameter.

关 键 词：碳纳米管 分子动力学 热稳定性 高温 结构 计算机模拟 

分 类 号：O613.71[理学—无机化学]