SERS spectrum and DFT calculations of 6-nitrochrysene on silver islands

E. A. Carrasco Flores, M. M. Campos Vallette, R. E C Clavijo, PATRICIO ALEJANDRO LEYTON BONGIORNO, G. Díaz F., R. Koch

Research output: Contribution to journalArticlepeer-review

18 Scopus citations

Abstract

The interaction of 6-nitrochrysene with silver clusters has been modelled by using density functional theory calculations DFT. The chemical adsorption through the nitro group and the corresponding molecular orientation of the adsorbate on silver clusters can be compared with the experimental results obtained in surface-enhanced Raman scattering (SERS). A good agreement is found between the model computation of the vibrational spectrum of the adsorbate and the experimental SERS.

Original languageEnglish
Pages (from-to)153-160
Number of pages8
JournalVibrational Spectroscopy
Volume37
Issue number2
DOIs
StatePublished - 17 Mar 2005

Keywords

  • 6-Nitrochrysene
  • Ag metal islands
  • SERS spectrum and DFT calculation

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