title: A computational study on surface-enhanced Raman spectroscopy of para-substituted Benzenethiol derivatives adsorbed on gold nanoclusters.
abstract: We presented a computational study on para-substituted Benzenethiol (x-BT, x=H, F, Cl, Br, OH, SH, SeH, NH2, CH3) derivatives interacting with gold cluster for chemical effects related to surface-enhanced Raman spectroscopy (SERS). Density functional theory (DFT) calculations were performed on a series of bridge-type and vertex type x-BT/Au13 complexes for geometric, electronic and excitation properties to determine the key factor in spectral enhancement. Results indicated that off-resonance enhancement factors of bridge-type and vertex-type complexes exhibited different dependency on substitutions, which was greatly influenced by molecule-cluster transitions instead of properties such as interaction energy and charge transfer due to same origination for off-resonance and resonance chemical enhancement.
authors.affiliation: Key Laboratory of Bio-Inspired Smart Interfacial Science and Technology of Ministry of Education, School of Chemistry and Environment, Beihang University, Beijing 100191, China.
authors.forename: Tingting
authors.initials: T
authors.lastname: You
authors.affiliation: Key Laboratory of Bio-Inspired Smart Interfacial Science and Technology of Ministry of Education, School of Chemistry and Environment, Beihang University, Beijing 100191, China.
authors.forename: Xiu
authors.initials: X
authors.lastname: Liang
authors.affiliation: Key Laboratory of Bio-Inspired Smart Interfacial Science and Technology of Ministry of Education, School of Chemistry and Environment, Beihang University, Beijing 100191, China.
authors.forename: Yukun
authors.initials: Y
authors.lastname: Gao
authors.affiliation: Key Laboratory of Bio-Inspired Smart Interfacial Science and Technology of Ministry of Education, School of Chemistry and Environment, Beihang University, Beijing 100191, China. Electronic address: pgyin@buaa.edu.cn.
authors.forename: Penggang
authors.initials: P
authors.lastname: Yin
authors.affiliation: Key Laboratory of Bio-Inspired Smart Interfacial Science and Technology of Ministry of Education, School of Chemistry and Environment, Beihang University, Beijing 100191, China.
authors.forename: Lin
authors.initials: L
authors.lastname: Guo
authors.affiliation: Key Laboratory of Bio-Inspired Smart Interfacial Science and Technology of Ministry of Education, School of Chemistry and Environment, Beihang University, Beijing 100191, China; Department of Chemistry, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong, China. Electronic address: chsyang@ust.hk.
authors.forename: Shihe
authors.initials: S
authors.lastname: Yang
keywords: Benzenethiol derivatives; DFT; Gold; SERS