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A density functional study of the SERS spectra of pyridine adsorbed on silver clusters

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Abstract

The effect of binding pyridine to silver clusters has been studied by density functional calculations by adopting a hybrid functional. The calculations allow proposing an explanation for the different SERS spectra of the ligand observed on Ag colloids in the presence and in the absence of coadsorbed chloride anions. In the latter case, a better agreement is obtained modeling the system by adsorption of pyridine on a \((Ag_{4})^{+2}\) surface cluster.

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Authors and Affiliations

  1. Dipartimento di Chimica, Universitá di Firenze, Florence, Italy

    Gianni Cardini, Maurizio Muniz-Miranda, Marco Pagliai & Vincenzo Schettino

  2. European Laboratory for Nonlinear Spectroscopy (LENS), Polo Scientifico, Sesto Fiorentino, 50019, Italy

    Gianni Cardini & Vincenzo Schettino

Authors
  1. Gianni Cardini
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  2. Maurizio Muniz-Miranda
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  3. Marco Pagliai
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  4. Vincenzo Schettino
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Correspondence to Gianni Cardini.

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Cardini, G., Muniz-Miranda, M., Pagliai, M. et al. A density functional study of the SERS spectra of pyridine adsorbed on silver clusters. Theor Chem Acc 117, 451–458 (2007). https://doi.org/10.1007/s00214-006-0176-3

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  • DOI: https://doi.org/10.1007/s00214-006-0176-3

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