Theoretical approach for optical response in electrochemical systems: Application to electrode potential dependence of surface-enhanced Raman scattering

摘要: We propose a theoretical approach for optical response in electrochemical systems. The fundamental equation to be solved is based on time-dependent density functional theory real-time and real-space combination with its finite temperature formula treating an electrode potential. Solvation effects are evaluated by dielectric continuum theory. allows us treat systems at the atomistic level of have applied method surface-enhanced Raman scattering (SERS) 4-mercaptopyridine Ag surface. It shown that SERS intensity has peak as function Furthermore, computational facilitates visualization variation depending