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Abstract <p>Using computer methods (the ToposPro software package), a combinatorial-topological analysis and modeling of the self-assembly of Li<sub>28</sub>Cu<sub>4</sub>Si<sub>8</sub>-<i>oP</i>40 (<i>a</i> = 7.969 Å, <i>b</i> = 4.449 Å, <i>c</i> = 17.244 Å, <i>V</i> = 611.46 Å<sup>3</sup>), La<sub>12</sub>Rh<sub>12</sub>Al<sub>16</sub>-<i>oP</i>40 (<i>a</i> = 26.949Å, <i>b</i> = 4.218Å, <i>c</i> = 7.267 Å, <i>V</i> = 826.05 Å<sup>3</sup>), and Ca<sub>8</sub>Pt<sub>12</sub>Sn<sub>20</sub>-<i>oP</i>40 (<i>a</i> = 27.701 Å, <i>b</i> = 4.614 Å, <i>c</i> = 9.371 Å, <i>V</i> = 1198.02 Å<sup>3</sup>) crystalline structures with the <i>Pnma</i> space group are carried out<i>.</i> For Li<sub>28</sub>Cu<sub>4</sub>Si<sub>8</sub>-<i>oP</i>40, the self-assembly of the crystal structure with the participation of supraclusters-trimers from <i>K</i>6(4a) = 0@6(Li<sub>4</sub>Cu<sub>2</sub>) clusters, two clusters <i>K</i>6(8d) = 0@6 (CuLi<sub>5</sub>), and Si spacer atoms is considered. For La<sub>12</sub>Rh<sub>12</sub>Al<sub>16</sub>-<i>oP</i>40, the self-assemblies of the crystal structure with the participation of <i>K</i>3(8d) = 0@3(LaRhAl) clusters and <i>K</i>6(4a) = 0@6(La<sub>2</sub>Rh<sub>2</sub>Al<sub>2</sub>) clusters from the linked LaRhAl clusters and <i>K</i>4(8d) = 0@4(LaRhAl<sub>2</sub>) clusters are considered. For Ca<sub>8</sub>Pt<sub>12</sub>Sn<sub>20</sub>-<i>oP</i>40, the self-assembly of the crystal structure from clusters-precursors in the form of the <i>K</i>6 = 0@6(CaSn<sub>3</sub>Pt<sub>2</sub>) double tetrahedra and <i>K</i>4 = 0@4(CaSn<sub>2</sub>Pt) tetrahedra is considered. The symmetry and topological code of the processes of the self-assembly of Li<sub>28</sub>Cu<sub>4</sub>Si<sub>8</sub>-<i>oP</i>40, La<sub>12</sub>Rh<sub>12</sub>Al<sub>16</sub>-<i>oP</i>40, and Ca<sub>8</sub>Pt<sub>12</sub>Sn<sub>20</sub>-<i>oP</i>40 from <i>K</i>3, <i>K</i>4, and <i>K</i>6 clusters-precursors are reconstructed in the following form: primary chain → layer → framework.</p>

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Cluster Self-Organization of Intermetallic Systems: K3, K4, and K6 Clusters-Precursors for the Self-Assembly of Li28Cu4Si8-oP40, La12Rh12Al16-oP40, and Ca8Pt12Sn20-oP40 Crystal Structures

  • 期刊论文

  • 发表日期：

    2025年2月1日

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  • V. Ya. Shevchenko,
  • G. D. Ilyushin

摘要

Abstract

Using computer methods (the ToposPro software package), a combinatorial-topological analysis and modeling of the self-assembly of Li28Cu4Si8-oP40 (a = 7.969 Å, b = 4.449 Å, c = 17.244 Å, V = 611.46 Å3), La12Rh12Al16-oP40 (a = 26.949Å, b = 4.218Å, c = 7.267 Å, V = 826.05 Å3), and Ca8Pt12Sn20-oP40 (a = 27.701 Å, b = 4.614 Å, c = 9.371 Å, V = 1198.02 Å3) crystalline structures with the Pnma space group are carried out. For Li28Cu4Si8-oP40, the self-assembly of the crystal structure with the participation of supraclusters-trimers from K6(4a) = 0@6(Li4Cu2) clusters, two clusters K6(8d) = 0@6 (CuLi5), and Si spacer atoms is considered. For La12Rh12Al16-oP40, the self-assemblies of the crystal structure with the participation of K3(8d) = 0@3(LaRhAl) clusters and K6(4a) = 0@6(La2Rh2Al2) clusters from the linked LaRhAl clusters and K4(8d) = 0@4(LaRhAl2) clusters are considered. For Ca8Pt12Sn20-oP40, the self-assembly of the crystal structure from clusters-precursors in the form of the K6 = 0@6(CaSn3Pt2) double tetrahedra and K4 = 0@4(CaSn2Pt) tetrahedra is considered. The symmetry and topological code of the processes of the self-assembly of Li28Cu4Si8-oP40, La12Rh12Al16-oP40, and Ca8Pt12Sn20-oP40 from K3, K4, and K6 clusters-precursors are reconstructed in the following form: primary chain → layer → framework.