碳纳米管结构的稳定性及其结构模拟计算  

Structural stability of carbon nanotubes and its structure simulation

作　　者：刘嘉慧[1] 马贺[2] 郭连权[2] 

机构地区：[1]沈阳工业大学基础教育学院,沈阳110023 [2]沈阳工业大学理学院,沈阳110023

出　　处：《沈阳工业大学学报》2009年第1期61-64,共4页Journal of Shenyang University of Technology

基　　金：辽宁省自然科学基金资助项目(20062040)

摘　　要：针对碳纳米管结构稳定性问题,利用分子静力学方法对单壁碳纳米管结构进行了模拟计算,利用C++Bu ilder 6.0生成了可视化的"Tube生成器"程序,得到了扶手椅型、锯齿形和螺旋形3种单壁碳纳米管的三维立体结构,其模拟效果形象、逼真.结果表明:形成碳纳米管后,可以消除石墨片2个边缘上的悬挂键,因为悬挂键的减少,使得碳纳米管的能量将低于相应石墨片的能量,这就是碳纳米管能够存在的根本原因;碳纳米管的稳定性主要受到其直径大小的影响.Aiming at the structural stability of carbon nanotubes （ CNTs）, the structure of single-walled carbon nanotubes （SWNTs） was simulated using molecular statics method. The program of visual ＇Tube builder＇ was created with C ＋＋ Builder 6. 0, and the 3D structures of the armchair, zigzag and helical SWNTs were gained. The simulation effect is vivid and authentic. The result shows that after CNTs forming, the suspending bond on two edges of graphite flake can be removed. The energy of CNTs will be lower than that of the corresponding graphite flake because of the reduction in suspended bond, which is the intrinsic reason why CNTs can exist. The stability of CNTs is mainly affected by its diameter.

关 键 词：碳纳米管 结构 稳定性 模拟 计算 

分 类 号：O73[理学—晶体学] O799