Cluster Self-Organization of Intermetallic Systems: 0@12(Ga12)@24(Na12Ga12)@72(Rb4Na8Ga60) 108-Atom Three-Layer Icosahedral Cluster and 0@12(Ga12)@32(Na20Ga12) 44-Atom Two-Layer Icosahedral Cluster for Rb24Na200Ga696-oF920 Crystal Structure Self-Assembly
- Autores: Shevchenko V.Y.1, Blatov V.A.2, Ilyushin G.D.2,3
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Afiliações:
- Grebenshchikov Institute of Silicate Chemistry, Russian Academy of Sciences
- Samara Center for Theoretical Materials Science, Samara State Technical University
- Federal Research Centre Crystallography and Photonics
- Edição: Volume 45, Nº 3 (2019)
- Páginas: 151-160
- Seção: Article
- URL: https://journals.rcsi.science/1087-6596/article/view/217057
- DOI: https://doi.org/10.1134/S108765961903009X
- ID: 217057
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Resumo
The combinatorial-topological analysis and simulation of the self-assembly of the Rb24Na200Ga696-oF920 (space group Fmmm, V = 17 837 Å3) crystal structure are conducted by the computer-based methods (TOPOS program package). The number of options for the cluster representation of the 3D atomic framework with the number of structural units ranging from 4 to 12 came to 9565 variants. Two framework-forming icosahedral clusters—ico-K108 and ico-K44—are determined. The ico-K108 three-layer 108-atom nanocluster has the 0@12(Ga12)@24(Na12Ga12)@72(Rb4Na8Ga60) chemical composition of shells, a diameter of 17 Å, and symmetry g = mmm. The ico-K44 two-layer 44-atom nanocluster has the 0@12(Ga12)@32(Na20Ga12) chemical composition of shells, a diameter of 11 Å, and symmetry g = 2/m. The symmetry and topological codes of the Rb24Na200Ga696–oF920 3D structure’s self-assembly processes from the iсo-K108 and ico-K44 nanocluster precursors are reconstructed in the form primary chain → microlayer → microframework. The Rb spacer atoms and related groups of Ga atoms in the form of chains are located in the large voids of the 3D framework.
Sobre autores
V. Shevchenko
Grebenshchikov Institute of Silicate Chemistry, Russian Academy of Sciences
Autor responsável pela correspondência
Email: shevchenko@isc.nw.ru
Rússia, Saint Petersburg, 199034
V. Blatov
Samara Center for Theoretical Materials Science, Samara State Technical University
Email: shevchenko@isc.nw.ru
Rússia, Samara, 443100
G. Ilyushin
Samara Center for Theoretical Materials Science, Samara State Technical University; Federal Research Centre Crystallography and Photonics
Email: shevchenko@isc.nw.ru
Rússia, Samara, 443100; Moscow, 119333
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