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

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.