Partial Ionic Bonding in Homogeneous Sodium Clusters

Abstract

In this work, we report an interesting observation of partial ionic bonding due to charge transfer in homogeneous sodium clusters. The charge transfer causes the electronic charge to accumulate on the surface, and the resulting charges on atoms range between +0.4 to -1.0 |e^-|. We also demonstrate that this disparity among effective charges on atoms is geometry dependent, such that atoms experiencing similar surrounding, have equal effective charge. It is speculated that this phenomenon will occur among other homogeneous clusters as well, and its extent will be defined by the valence electron delocalization.