Study on Raman spectra of several conformations of thiophenol on gold

Abstract

The optimized geometries of the clusters C6H5SH, C6H5SAu, C6H5S- -Au and C6H5SHAu were calculated using the B3LYP density functional method with the 6-311+G** basis set for C, S, H and LANL2DZ for gold. All the calculations were carried out with the Gaussian 98 program package. Through PEDs (Potential Energy Distributions) analysis, comprehensive frequency assignments of thiophenol were performed and the scaling factors of the thiophenol were found. The calculated Raman spectra of several conformations of the thiophenol adsorbed on gold were obtained. The calculated Raman spectrum of C6H5SAu is in good agreement with the experimental one. Therefore, C6H5SAu is the conformation which is closest to the reality.