Atomic Structure and Electronic Properties of Anionic Germanium–Zirconium Clusters
- Autores: Borshch N.A.1, Kurganskii S.I.2
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Afiliações:
- Voronezh State Technical University
- Voronezh State University
- Edição: Volume 54, Nº 1 (2018)
- Páginas: 1-7
- Seção: Article
- URL: https://journals.rcsi.science/0020-1685/article/view/158382
- DOI: https://doi.org/10.1134/S0020168518010028
- ID: 158382
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Resumo
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.
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Sobre autores
N. Borshch
Voronezh State Technical University
Autor responsável pela correspondência
Email: n.a.borshch@yandex.ru
Rússia, Moskovskii pr. 14, Voronezh, 394026
S. Kurganskii
Voronezh State University
Email: n.a.borshch@yandex.ru
Rússia, Universitetskaya pl. 1, Voronezh, 394018
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