中文摘要：

B3LYP/LanL ₁ MB 和 B3LYP/LanL ₂ 为与为 S， C 和 H 原子的 6-31G (d) 基础集合一起的 Ag 原子的 DZ 方法被用来优化几何学并且计算精力为(SCH ₃) _m Ag ₂₀(m=1-4 ) 分别地。一个单个分子的吸附精力(SCH ₃) _{Ag 20 和分子间的调停底层的相互作用精力上的 m} (m=1-4 ) 被评估。结果表明在单个分子的吸附精力和调停底层的分子间的相互作用精力之间有一种比例的关系。结果品质上证明为精力由我们以前建议了的调停底层的相互作用的半实验的表示与密度的结果一致功能的理论。

英文摘要：

The B3LYP/LanL1MB and B3LYP/LanL2DZ methods for Ag atom in conjunction with the 6-31G（d） basis set for S, C and H atoms were used to optimize the geometries and calculate the energies for （SCH3）mAg20 （re=1-4）, respectively. A single molecular adsorption energy of （SCH3）m （rn=1-4） on Ag20 and the intermolecular substrate-mediated interaction energy were evaluated. The results revealed that there is a proportional relation between the single molecular adsorption energy and the substrate-mediated intermolecular interaction energy. The results qualitatively demonstrated the semi-empirical expression for the substratemediated interaction energy proposed previously by us is consistent with the results of the density functional theory.