: Density functional theory (DFT) calculations allow us to reproduce the SERS (surface-enhanced Raman scattering) spectra of molecules adsorbed on nanostructured metal surfaces and extract the most information this spectroscopy is potentially able to provide. The latter point mainly concerns the anchoring mechanism and the bond strength between molecule and metal as well as the structural and electronic modifications of the adsorbed molecule. These findings are of fundamental importance for the application of this spectroscopic technique. This review presents and discusses some SERS-DFT studies carried out in Italy as a collaboration between the universities of Modena and Reggio-Emilia and of Florence, giving an overview of the information that we can extract with a combination of experimental SERS spectra and DFT modeling. In addition, a selection of the most recent studies and advancements on the DFT approach to SERS spectroscopy is reported with commentary.

Can DFT Calculations Provide Useful Information for SERS Applications? / Muniz-Miranda, Maurizio; Muniz-Miranda, Francesco; Menziani, Maria Cristina; Pedone, Alfonso. - In: MOLECULES. - ISSN 1420-3049. - 28:2(2023), pp. 573-590. [10.3390/molecules28020573]

Can DFT Calculations Provide Useful Information for SERS Applications?

Muniz-Miranda, Francesco;Menziani, Maria Cristina;Pedone, Alfonso
2023

Abstract

: Density functional theory (DFT) calculations allow us to reproduce the SERS (surface-enhanced Raman scattering) spectra of molecules adsorbed on nanostructured metal surfaces and extract the most information this spectroscopy is potentially able to provide. The latter point mainly concerns the anchoring mechanism and the bond strength between molecule and metal as well as the structural and electronic modifications of the adsorbed molecule. These findings are of fundamental importance for the application of this spectroscopic technique. This review presents and discusses some SERS-DFT studies carried out in Italy as a collaboration between the universities of Modena and Reggio-Emilia and of Florence, giving an overview of the information that we can extract with a combination of experimental SERS spectra and DFT modeling. In addition, a selection of the most recent studies and advancements on the DFT approach to SERS spectroscopy is reported with commentary.
2023
28
2
573
590
Can DFT Calculations Provide Useful Information for SERS Applications? / Muniz-Miranda, Maurizio; Muniz-Miranda, Francesco; Menziani, Maria Cristina; Pedone, Alfonso. - In: MOLECULES. - ISSN 1420-3049. - 28:2(2023), pp. 573-590. [10.3390/molecules28020573]
Muniz-Miranda, Maurizio; Muniz-Miranda, Francesco; Menziani, Maria Cristina; Pedone, Alfonso
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/1296166
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