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Adsorption Geometry of Alizarin on Silver Nanoparticles: A Computational and Spectroscopic Study.

ABSTRACT: The knowledge of the adsorption geometry of an analyte on a metal substrate employed in surface enhanced Raman scattering (SERS) spectroscopy is important information for the correct interpretation of experimental data. The adsorption geometry of alizarin on silver nanoparticles was studied through ab initio calculations in the framework of density functional theory (DFT) by modeling alizarin taking into account all the different charged species present in solution as a function of pH. The calculations allowed a faithful reproduction of the measured SERS spectra and to elucidate the adsorption geometry of this dye on the silver substrate.

SUBMITTER: Gellini C 

PROVIDER: S-EPMC8065795 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature

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Adsorption Geometry of Alizarin on Silver Nanoparticles: A Computational and Spectroscopic Study.

Gellini Cristina C   Macchiagodena Marina M   Pagliai Marco M  

Nanomaterials (Basel, Switzerland) 20210327 4

The knowledge of the adsorption geometry of an analyte on a metal substrate employed in surface enhanced Raman scattering (SERS) spectroscopy is important information for the correct interpretation of experimental data. The adsorption geometry of alizarin on silver nanoparticles was studied through ab initio calculations in the framework of density functional theory (DFT) by modeling alizarin taking into account all the different charged species present in solution as a function of pH. The calcu  ...[more]