利用密度泛函理论研究苄硫醇在石墨烯表面的吸附机理

The Adsorption Study of Toluenethiol on Graphene Surfaces Using Density Functional Theory Method

用密度泛函理论方法对C_7H_7SH在纯的、缺陷的和Hg/Pd掺杂的石墨烯表面的吸附机理进行了详细的研究.主要考虑了两种模型:情况1为C_7H_7SH平躺在各种石墨烯表面;情况2为C_7H_7SH垂直地放在各种石墨烯表面,且巯基靠近表面.结果表明,C_7H_7SH初始构型对它们之间的相互作用在某种程度上有一定的影响.情况1较情况2有较大的吸附能.此外,情况1中吸附能的结果显示C_7H_7SH可以更好地与缺陷的、Hg/Pd掺杂石墨烯表面紧密结合.这一结论同态密度、差分电荷密度的分析也是一致的.

The adsorption mechanisms of the C_7H_7SH on the pure,defective and Hg / Pd doped graphene（ G） surfaces were investigated using density functional theory（ DFT）. Two kinds of models are considered,Case 1： the C_7H_7SH was in parallel lying on various G surfaces; Case 2： the C_7H_7SH vertically placed on the various G surfaces and-SH was closed to these surfaces. The investigation revealed that the initial configuration of C_7H_7SH affected the interactions to some extent. There were the larger adsorption energies in the Case 1 than Case 2. Furthermore,the results of adsorption energies obviously displayed that the C_7H_7SH could be bound to defective and Hg / Pd doped G surfaces more tightly than the pure G surface in the Case 1,which was in agreement with the results of the density of states（ DOS）,and the deformation electron density.