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Bergman, Bergman-based and 63-atom nanoclusters in intermetallics

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Abstract

In this work, we apply the nanocluster method to analyze all known intermetallics containing two-shell nanoclusters with icosahedral core. Using the ToposPro program package, we have found all intermetallics with two-shell nanoclusters as building units or local configurations. We have analyzed in more details Bergman, Bergman-based and two types of icosahedral-based 63-atom nanoclusters, which have been discovered for the first time using the ToposPro nanoclustering procedure. Simplification of the nanocluster representations to their underlying nets revealed widespread topologies such as body-centered cubic (bcu-x), face-centered cubic (fcu) and hexagonal primitive (hex). We have performed topological analysis of these intermetallics in terms of local and overall binding of clusters. The statistical data on the chemical composition of the nanoclusters are presented; the ways of local binding of nanoclusters and the topology of the corresponding underlying nets are determined and classified.

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Acknowledgments

The authors are grateful to the Russian Government (Grant 14.B25.31.0005) for support.

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Authors and Affiliations

  1. Samara Center for Theoretical Materials Science (SCTMS), Samara National Research University, Ac. Pavlov St 1, Samara, Russia, 443011

    T. G. Akhmetshina & V. A. Blatov

Authors
  1. T. G. Akhmetshina
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  2. V. A. Blatov
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Correspondence to V. A. Blatov.

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Dedicated to academician Vladimir Ya. Shevchenko on the occasion of his 75th birthday.

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Akhmetshina, T.G., Blatov, V.A. Bergman, Bergman-based and 63-atom nanoclusters in intermetallics. Struct Chem 27, 1685–1692 (2016). https://doi.org/10.1007/s11224-016-0804-z

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  • DOI: https://doi.org/10.1007/s11224-016-0804-z

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