Structure and electron localization of anionic NaCl clusters with excess electrons

Abstract

The structure and electron localization mode of (NaCl)−n clusters with a single excess electron are studied with simulated annealing. We find that the attachment of the excess electron induces a dramatic reorganization of the ionic configuration. The electron is localized in most clusters, either in an F-center state or partially neutralizing a sodium ion sticking out of the cluster. In rare cases the electron is found to be delocalized, spreading over the surface of the cluster. The calculated electron binding energies agree very well with recent photoelectron measurements.