title: Surface-enhanced Raman scattering and density functional theory study of 1,4-benzenedithiol and its silver complexes.
abstract: 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-Agn (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.
authors: Department of Biomedical Engineering, College of Precision Instrument and Optoelectronics Engineering, Tianjin University, Tianjin 300072, China.
authors: Yangfan
authors: Y
authors: Shao
authors: Chongyang
authors: C
authors: Li
authors: Yuanming
authors: Y
authors: Feng
authors: Wang
authors: W
authors: Lin
mesh_terms: D056831:Coordination Complexes / Q000737:chemistry*; D008958:Models, Molecular; D012834:Silver / Q000737:chemistry*; D013059:Spectrum Analysis, Raman / Q000379:methods*; D013438:Sulfhydryl Compounds / Q000737:chemistry*
chemical_list: C516314:1,4-benzenedithiol; D056831:Coordination Complexes; D013438:Sulfhydryl Compounds; D012834:Silver
keywords: 1,4-Benzenedithiol; Density functional theory; Silver complex; Surface-enhanced Raman scattering