Atomic Structure and Electronic Properties of Anionic Germanium-Zirconium Clusters

This paper presents spatial structure optimization results and calculated electronic spectra for ZrGe (n) (-) (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 (n) (-) clusters is possible for n >= 12. The clusters with a smaller number of germanium atoms predominantly have exohedral structures.