A Theoretical Study on the Chemisorption Effects in SERS

摘要

With the chemisorption theory based on the charge-transfer model, we evaluate the enhancement ratios in surface enhanced Raman scattering. The extended Huckel (EH) calculation and fragment molecular orbiatal (FMO) analysis have been applied to a system composed of a pyridine molecule adsorbed on a silver cluster. The calculation shows that the enhancement ratios due to the resonant metal-to-molecule charge-transfer are assessed about 1-170.