Partial Ionic Bonding in Homogeneous Sodium Clusters

TL;DR

This paper reports the discovery of partial ionic bonding caused by charge transfer in homogeneous sodium clusters, showing that charge distribution depends on geometry and valence electron delocalization.

Contribution

It reveals a novel phenomenon of partial ionic bonding in homogeneous clusters and links charge distribution to geometric and electronic factors.

Findings

Charge transfer leads to surface charge accumulation.

Effective atomic charges range from +0.4 to -1.0 e^-.

Charge disparity depends on atomic environment and geometry.

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.