期刊
INORGANIC MATERIALS
卷 54, 期 1, 页码 1-7出版社
MAIK NAUKA/INTERPERIODICA/SPRINGER
DOI: 10.1134/S0020168518010028
关键词
spatial structure; density functional theory; ZrGen- 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.
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