Atomic Structure and Electronic Properties of Anionic Germanium–Zirconium Clusters


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Abstract

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

About the authors

N. A. Borshch

Voronezh State Technical University

Author for correspondence.
Email: n.a.borshch@yandex.ru
Russian Federation, Moskovskii pr. 14, Voronezh, 394026

S. I. Kurganskii

Voronezh State University

Email: n.a.borshch@yandex.ru
Russian Federation, Universitetskaya pl. 1, Voronezh, 394018

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