【作者】 吴德印； 刘秀敏； 黄逸凡； 徐桔； 段赛； 任斌； 田中群；

【Author】 WU De-yin LIU Xiu-min HUANG Yi-fan XU Ju DUAN Sai REN Bin TIAN Zhong-qun State Key Laboratory for Physical Chemistry of Solid Surfaces,and Department of Chemistry,College of Chemistry and Chemical Engineering,Xiamen University,Xiamen 361005,China

【机构】 固体表面物理化学国家重点实验室.厦门大学化学化工学学院化学系；

【摘要】 采用金属簇模型和密度泛函方法主要探讨了4,4’-联吡啶分子吸附于纳米间隙中的表面增强拉曼散射的化学增强机理。首先,我们基于分子-金属簇模型进行了密度泛函理论(B3LYP/6-311+G^**/ LANL2DZ)计算得到了4,4’-联吡啶分子与金簇的稳定吸附结构和低能电子态结构的势能面。然后,进一步考查了吸附分子的成键作用、激发光波长和表面电子态的对拉曼光谱强度的影响。更多还原

【Abstract】 Metallic cluster modeling and density functional theoretical calculations were used to investigate the chemical enhance- ment mechanism of 4,4′-bipyridine adsorbed at the gap site of nanoelectrodes.The adsorption structures and the potential energy surfaces of low-lying states were calculated at the B3LYP/6-311+G/LANL2DZ level The influence from the binding interac- tion,the excitation wavelength,and surface electronic structures on the Raman intensity of the adsorbed molecule was further analyzed.更多还原