Theoretical Chemistry Accounts

, Volume 117, Issue 3, pp 451–458

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

Authors

    • Dipartimento di ChimicaUniversitá di Firenze
    • European Laboratory for Nonlinear Spectroscopy (LENS)Polo Scientifico
  • Maurizio Muniz-Miranda
    • Dipartimento di ChimicaUniversitá di Firenze
  • Marco Pagliai
    • Dipartimento di ChimicaUniversitá di Firenze
  • Vincenzo Schettino
    • Dipartimento di ChimicaUniversitá di Firenze
    • European Laboratory for Nonlinear Spectroscopy (LENS)Polo Scientifico
Regular Article

DOI: 10.1007/s00214-006-0176-3

Cite this article as:
Cardini, G., Muniz-Miranda, M., Pagliai, M. et al. Theor Chem Acc (2007) 117: 451. doi:10.1007/s00214-006-0176-3

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.

Keywords

DFTSERSColloidSilverPyridineChloride

Copyright information

© Springer-Verlag 2006