Modelling the effect of the electrode potential on the metal–adsorbate surface states: relevant states in the charge transfer mechanism of SERS

Abstract

Quantum mechanical calculations of the ground and excited electronic states of several [Ag_n–pyridine]^q complexes yield a linear dependence of the energies of the surface states, especially the metal-to-molecule charge transfer states, on q_eff = q/n. This is the first theoretical approach to modelling the effect of the electrode potential on SERS.