Atomic Structure and Electronic Properties of Anionic Germanium–Zirconium Clusters

Abstract

This paper presents spatial structure optimization results and calculated electronic spectra for ZrGe − (n = 8–20) anion clusters. Comparison of density-functional calculation results and available experimental data allows us to identify real spatial structures of the clusters. The formation of stable endohedral ZrGe − clusters is possible for n ≥ 12. The clusters with a smaller number of germanium atoms predominantly have exohedral structures.