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A DFT study on graphene‐based surface‐enhanced Raman spectroscopy of Benzenedithiol adsorbed on gold/graphene
Author(s) -
You TingTing,
Yang Nan,
Shu YingQi,
Yin PengGang
Publication year - 2019
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.5673
Subject(s) - graphene , raman spectroscopy , raman scattering , oxide , materials science , grapheme , density functional theory , adsorption , chemical physics , graphene nanoribbons , graphene oxide paper , molecule , nanotechnology , chemistry , computational chemistry , optics , physics , organic chemistry , metallurgy
In this study, a detailed analysis on the surface‐enhanced Raman scattering of 1,4‐Benzenedithiol adsorbed on gold/graphene cluster is presented by density functional theory calculations. Results indicate that changing graphene type including perfect graphene, monovacancy graphene, B/N‐doped grapheme, and graphene oxide enables modulation of interaction between molecule, gold, and graphene cluster. Calculated Raman spectra of surface complexes are discussed considering chemical enhancement for graphene‐based surface‐enhanced Raman scattering study, which shows dependence on graphene types, which is related to several influence factors from electronic structure to excitation properties.