Bonding analysis of hydrogenated lithium clusters using the electron localization function

Abstract

The electron localization function (ELF) has been used to study the bonding characteristics of the hydrogenated lithium clusters. The analysis of the ELF clearly confirmed the hypothesis that each hydrogen atom added to the lithium cluster completely localizes one of the metallic valence electron of the cluster. Hence, the mixed clusters have a metallic part attached to a localized ionic subunit.