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）, r...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.展开更多
基金Ⅴ. ACKN0WLEDGMENTSThis work was supported by the National Natural Science Foundation of China （No.20473078） and The Ph.D. Programs Foundation of Ministry of Education of China （No.20020358061）.
文摘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.
