Surface-enhanced Raman scattering and density functional theory study of 1,4-benzenedithiol and its silver complexes

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• 作者：Yangfan Shao ; Chongyang Li ; Yuanming Feng ; Wang Lin
• 关键词：1 ; 4-Benzenedithiol ; Surface-enhanced Raman scattering ; Density functional theory ; Silver complex
• 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
• 出版年：2013
• 出版时间：December, 2013
• 年：2013
• 卷：116
• 期：Complete
• 页码：214-219
• 全文大小：860 K

文摘

This paper experimentally and theoretically investigated Raman and surface-enhanced Raman scattering (SERS) of 1,4-benzenedithiol (1,4-BDT). Density functional theory methods were used to study Raman scattering spectra of isolated 1,4-BDT and 1,4-BDT-Ag_n (n = 2,4,6) complexes with B3LYP/6-311 + g(d)(C,H,S)/Lanl2dz(Ag) basis set. A full assignment of the Raman spectrum of 1,4-BDT has been made based on the DFT analysis. The calculated data showed good agreement with experimental observations. The adsorption sites, metal cluster size, and HOMO-LUMO energies are discussed to give insight in the SERS mechanisms for 1,4-BDT molecules.