A computational study on surface-enhanced Raman spectroscopy of para-substituted Benzenethiol derivatives adsorbed on gold nanoclusters

Tingting You; Xiu Liang; Yukun Gao; Penggang Yin; Lin Guo; Shihe Yang

doi:10.1016/j.saa.2015.07.096

A computational study on surface-enhanced Raman spectroscopy of para-substituted Benzenethiol derivatives adsorbed on gold nanoclusters

Spectrochim Acta A Mol Biomol Spectrosc. 2016 Jan 5:152:278-87. doi: 10.1016/j.saa.2015.07.096. Epub 2015 Jul 26.

Authors

Tingting You¹, Xiu Liang¹, Yukun Gao¹, Penggang Yin², Lin Guo¹, Shihe Yang³

Affiliations

¹ Key Laboratory of Bio-Inspired Smart Interfacial Science and Technology of Ministry of Education, School of Chemistry and Environment, Beihang University, Beijing 100191, China.
² 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: [email protected].
³ 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: [email protected].

PMID: 26231778
DOI: 10.1016/j.saa.2015.07.096

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.

Keywords: Benzenethiol derivatives; DFT; Gold; SERS.

Publication types

Research Support, Non-U.S. Gov't