Article ID Journal Published Year Pages File Type
1237440 Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2008 7 Pages PDF
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.
Related Topics
Physical Sciences and Engineering Chemistry Analytical Chemistry
Authors
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