A DFT study on surface-enhanced Raman spectroscopy of aromatic dithiol derivatives adsorbed on gold nanojunctions

作者：You, Tingting; Lang, Xiufeng; Huang, Anping; Yin, Penggang^*

来源：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 2018, 188: 222-229.

DOI：10.1016/j.saa.2017.07.008

• SERS
• DFT
• Gold nanojunctions
• Aromatic dithiol derivatives

A computational study on aromatic dithiol derivatives (HS-Ar-X-Ar-SH, X = 0, S, Se, NH, CH2, N=N, CH=CH, C equivalent to C) interacting with gold cluster(s) was presented to investigate the chemical enhancement mechanism related to surface-enhanced Raman spectroscopy (SERS) for molecular junctions. Density functional theory (DFT) were performed on derivatives molecules as well as their single-end-linked (SEL) or double-end-linked (DEL) complexes for geometric, spectra, electronic and excitation properties, leading to discussions on dominant factor during SERS process. The resulted enhancement factors of SEL and DEL complexes exhibited specific dependency on linking atom or functional group between two phenyls, which was in accordance with the variation of polarizabilities and molecule-cluster transition energy.

• 出版日期2018-1-5
• 单位北京航空航天大学; 河北科技师范学院