单壁碳纳米管储氢中管外H2势能的拟合函数

H2分子与管的作用势能曲线是碳纳米管储氢模拟研究中的一项重点内容,建立势能曲线相应的函数表达式更具有理论价值和实际意义。本文从Lennard-Jones势出发,建立了H2分子与C原子之间的作用势能模型,借助于分子动力学(MD)方法,模拟计算了H2分子与管的作用势能曲线。通过对管外H2分子势能曲线的拟合,找到了最佳参数,建立了管外统一形式的势能数学表达式,为碳纳米管的储氢研究提供了相应的理论依据。

Fitting Function of Potential Energy of H2 out of Sidewall in the H2 Storage of Single-walled Carbon Nanotubes

The potential energy curve between H_2 and carbon nanotubes is an important content in the field of hydrogen storage simulation and building the formula about the potential energy curve has value in the theoretical research and practical application.In this paper,potential energy model between H_2 and carbon atom was built with Lennard-Jones potential energy by using molecular dynamics,and the potential energy curve between hydrogen molecules and carbon nanotube was computed.We acquired optimal parameters through fitting the curve of H_2 potential energy outside the tube,and got the formula of H_2 potential energy outside the tube,thus found the place of maximum storing hydrogen capacity outside SWNT,which provided the theoretical reference for the study of the SWNTs.