Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1237440 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2008 | 7 Pages |
Abstract
This paper reports a DFT modelling of SERS spectra for benzene and benzonitrile on the basis of a simple noncoordinate substrate-adsorbate model. Assignment of normal modes was obtained from internal force constants and potential energy distribution matrices and used to identify, according the SERS selection rules, the orientation of the optimized molecules on the metallic surface. Calculated band enhancements are in good agreement with experimental observations. The optimized geometry parameters of the molecule-Ag system, changes of HOMO-LUMO energies are discussed to give insight in the different SERS mechanisms for both molecules.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Guillermo Diaz Fleming, Italo Golsio, Andres Aracena, Freddy Celis, Leticia Vera, Rainer Koch, Marcelo Campos-Vallette,