苯硫酚各种形态在金上的拉曼光谱研究.PDFVIP

2007 65 Vol. 65, 2007 12 , 1095 1100 ACTA CHIMICA SINICA No. 12, 1095 1100 · · a a b *,a (a 215123) (b 361005) Gaussian 98 B3LYP/6-311 G**(C, H, S)(TP), (PEDs), . , B3LYP/6-311 G**(C, H, S)/LANL2DZ(Au) , C H SH-Au, C H SAu, C H S -Au , 6 5 6 5 6 5 C H SH-Au, C H SAu, C H S -Au . (C H SAu) 6 5 6 5 6 5 6 5 , TP . ; ; Study on Raman Spectra of Several Conformations of Thiophenol on Gold XU, Xiao-Yana LI, Shu-Jina WU, De-Yinb GU, Ren-Ao*,a a ( School of Chemistry and Chemical Engineering, Suzhou University, Suzhou 215123) (b State Key Laboratory for Physical Chemistry of Solid Surfaces, Department of Chemistry, Xiamen University, Xiamen 361005 ) Abstract The optimized geometries of the clusters C H SH, C H SAu, C H S -Au and C H SHAu were 6 5 6 5 6 5 6 5 calculated using the B3LYP density functional method with the 6-311 G** basis set for C, S, H an