General properties of the electronic structure of alkali metal clusters and Ia-IIa mixed clusters

Abstract

The results of the systematic ab-initio CI investigation of neutral and charged Li n , Na n , BeLi k and MgNa k clusters are summarized and analyzed. The general characteristic features of the electronic structure are pointed out: a) The participation of the atomic orbitals, which are empty in la and IIa metal atoms, allows for a higher valency of these atoms in clusters. b) Jahn-Teller and pseudo-Jahn-Teller effects strongly influence the electronic and geometric structure of clusters, c) Deformations of cluster geometry can lead to biradicaloid structures with higher spin multiplicity in their ground states, d) The peculiarities of the electronic structures of clusters can be deduced from the presence of many “surface” atoms. The theoretical results agree with experimental data presently available and they are useful for interpretation of the experimental findings.