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尝试用密度泛函理论B3LYP方法,计算研究了Ag(111)面上烷烃硫醇自组织单分子层中分子间通过底物的作用能(间接作用能)的大小,揭示了它与单体吸附能绝对值的正比关系,阐明了其物理本质．DFT的计算结果与以前提出的间接作用能的半经验表达式定性一致．
The density functional theory (B3LYP) method was used to calculate the molecular energy (indirect energy) between the molecules in the alkanethiol monolayer of Ag (111) The absolute value of the proportional relationship, clarified its physical nature. The results of DFT are qualitatively consistent with the semi-empirical expressions of the indirect effects of energy previously proposed.