Raman spectra and DFT calculations of thiophenol molecules adsorbed on a gold surface

We report the calculation of Raman modes of thiophenol molecules adsorbed on a real gold surface. The calculated Raman spectra strongly depend on the absorption configuration of the molecule on the metallic surface, a feature that should be carefully taken into account in the interpretation of the s...

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Published inPhysical chemistry chemical physics : PCCP Vol. 24; no. 48; pp. 2955 - 29511
Main Authors Merlen, A, Berthomieu, D, Edely, M, Rerat, M
Format Journal Article
LanguageEnglish
Published England Royal Society of Chemistry 14.12.2022
Subjects
Chemical Sciences
Configurations
Gold
Mathematical analysis
or physical chemistry
Raman spectra
Theoretical and
Thiophenol
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Summary:We report the calculation of Raman modes of thiophenol molecules adsorbed on a real gold surface. The calculated Raman spectra strongly depend on the absorption configuration of the molecule on the metallic surface, a feature that should be carefully taken into account in the interpretation of the surface enhanced Raman spectra (SERS). The calculated Raman spectra are compared with experimental SERS measurements, the best accordance being obtained for a tilted configuration of the absorbed molecule. The present study supports the necessary combination of computational approaches with SERS measurements to predict the type of molecular adsorption configurations on metallic surfaces. We calculated the Raman spectra of thiophenol molecules adsorbed on a real flat gold surface. Our results demonstrate that the orientation of the molecule on the metallic surface plays a key role in the interpretation of the SER spectra.
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ISSN:1463-9076
1463-9084
DOI:10.1039/d2cp04157j