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.
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