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Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2022

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

Résumé

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.
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Dates et versions

hal-03879703 , version 1 (30-11-2022)

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A. Merlen, Dorothée Berthomieu, M. Edely, Michel Rérat. Raman spectra and DFT calculations of thiophenol molecules adsorbed on a gold surface. Physical Chemistry Chemical Physics, 2022, 24, pp.29505-29511. ⟨10.1039/D2CP04157J⟩. ⟨hal-03879703⟩
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