On the localization of electron states near silver ion adsorbed on atomic-rough surface of AgCl nanocrystal

摘要

Local partial and total densities of states for AgCl nanocrystals with the adsorbed silver ion were calculated by semi-empirical tight-binding method relying on a self-consistent approach for the effective charges and dipole moments of the ions. Adsorption was considered as on the atomically-rough surface (near the step and step fracture) as on the smooth surface. Visualization of the wave functions was performed for the localized states. Basing on the obtained data a conclusion is specifically made that one can expect an enhancement of photoelectron localization with a decrease of the anions number in the substrate nearest to the adsorbed ion. It means that the most efficient trapping of photoelectron should occur under adsorption on a smooth surface rather than near the steps and their fractures as it was assumed previously.