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Cluster Self-Organization of Intermetallic Systems: New Two-Layer Cluster-Precursor K46 = 0 @8(Ca2Hg6)@38(Hg6 + CaHg6)2(Ca6Hg6) for Self-Assembly of the Crystal Structure of Ca11Hg54–hP65

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Abstract—

A combinatory topological analysis and simulation of the self-assembly of the crystal structure of Ca11Hg54–hP65 (a = b = 17.114 Å, c = 10.442 Å, hexagonal group P-6) are performed by computer methods (ToposPro software package). A total of 184 variants of the cluster representation of the 3D atomic lattice with a number of structural units of 3–7 are established. The polyhedral clusters K8 = 0@Ca2Hg6, which appeared to be hexagonal bipyramids, the polyhedral clusters K11 = 0@Ca3Hg8, and the polyhedral clusters with the central Hg atom K12 = Hg(Ca3Hg8) are determined. The centers of the Ca2Hg6, 0@Ca3Hg8 and Hg(Ca3Hg8) clusters occupied the highly symmetric positions 1c, 1b, and 1f with a –6 symmetry. The precursor clusters Ca2Hg6 represent templates on the surface of which atomic shells of 38 atoms are formed. The composition of the two-layered template cluster K46 is 0@8(Ca2Hg6)@38(Hg6 + CaHg6)2(Ca6Hg6). The symmetry and topological code for the self-assembly processes of the 3D structure from the nanoclusters-precursors K46 with participation of the polyhedral clusters 0@Ca3Hg8 and Hg(Ca3Hg8) are simulated.

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Funding

This work was carried put with the support of the Russian Foundation for Basic Research (project no. 19-02-00636) and the Ministry of Science and Higher Education as a part of the State Order of the Russian Federal Research Center for Crystallography and Photonics.

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Authors and Affiliations

  1. Grebenshchikov Institute of Silicate Chemistry, Russian Academy of Sciences, 199034, St. Petersburg, Russia

    V. Ya. Shevchenko

  2. International Research Center for Theoretical Materials Science, Samara State Technical University, 443100, Samara, Russia

    V. A. Blatov & G. D. Il’yushin

  3. Federal Research Center “Crystallography and Photonics”, 119333, Moscow, Russia

    G. D. Il’yushin

Authors
  1. V. Ya. Shevchenko
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  2. V. A. Blatov
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  3. G. D. Il’yushin
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Correspondence to V. Ya. Shevchenko.

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Translated by D. Marinin

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Shevchenko, V.Y., Blatov, V.A. & Il’yushin, G.D. Cluster Self-Organization of Intermetallic Systems: New Two-Layer Cluster-Precursor K46 = 0 @8(Ca2Hg6)@38(Hg6 + CaHg6)2(Ca6Hg6) for Self-Assembly of the Crystal Structure of Ca11Hg54–hP65. Glass Phys Chem 46, 1–5 (2020). https://doi.org/10.1134/S1087659620010198

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  • DOI: https://doi.org/10.1134/S1087659620010198

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