Abstract
This paper presents spatial structure optimization results and calculated electronic spectra for HfGe – n (n = 6–20) anion clusters. Comparison of the calculation results and available experimental data makes it possible to identify the most likely spatial structures of clusters detected in experiments. Cage structures of the clusters, with an encapsulated hafnium atom, are stable for n ≥ 12. The clusters with n ≥ 12, 14, 15, and 18 are “magic” in the series of germanium–hafnium anion clusters.
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Original Russian Text © N.A. Borshch, S.I. Kurganskii, 2015, published in Neorganicheskie Materialy, 2015, Vol. 51, No. 9, pp. 946–952.
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Borshch, N.A., Kurganskii, S.I. Spatial structure and electron energy spectrum of HfGe – n (n = 6–20) clusters. Inorg Mater 51, 870–876 (2015). https://doi.org/10.1134/S0020168515080075
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DOI: https://doi.org/10.1134/S0020168515080075