Tersoff-Brenner势函数在纳米碳管研究中的应用  

THE APPLICATION OF TERSOFF-BRENNER POTENTIAL IN THE STUDY OF CARBON NANOTUBES

作　　者：李峰[1] 白朔[1] 郑宏[1] 周龙光[2] 成会明[1] 

机构地区：[1]中国科学院金属研究所,辽宁沈阳110015 [2]东北大学理学院,辽宁沈阳110006

出　　处：《新型炭材料》2001年第2期73-78,共6页New Carbon Materials

基　　金：国家重点基础研究规划项目 ;国家杰出青年科学基金!( 5 0 0 2 5 0 4);国家自然科学基金!( 5 9872 0 45 )&&

摘　　要：介绍一种以键序概念来描述原子间作用的势函数—Tersoff Brenner势函数表达式和其碳氢系统中的参数化情况 ,综述了Tersoff Brenner势函数在单壁纳米碳管的几何结构优化、力学性能、生长机理等理论研究中的应用 ,并且讨论了这个函数增加长程作用形式 ,以期能够在单壁纳米碳管储氢的理论研究中得到应用。The Tersoff Brenner potential, which was based on the bond order concept among atoms, was introduced briefly; and the parameterization of the Tersoff Brenner potential in hydrogen carbon system was discussed. The research progresses of carbon nanotubes using the Tersoff Brenner potential were reviewed, and the result showed that the potential can be used in the computational simulation investigations on the structure optimization, mechanical property estimation and growth mechanism of single walled carbon nanotubes. Moreover, it was considered that the Tersoff Brenner potential could be employed to analyze the hydrogen storage in the single walled carbon nanotubes if the long distance interactions between carbon and hydrogen atoms were included.

关 键 词：Tersoff-Brenner势函数 纳米碳管 计算机模拟 几何结构 力学性能 

分 类 号：TB383[一般工业技术—材料科学与工程]