Electron Localization in Alkali-Halide Clusters

Abstract

The quantum path-integral molecular-dynamics method was applied to explore the structure, energetics, and dynamics of an excess electron interacting with an alkali-halide cluster. Four distinct modes of electron localization were established, which depend on the cluster composition, size, and structure; they involve an internal $F$-center defect, an external surface state, dissociative detachment of an alkali atom, and structural isomerization induced by electron attachment.