Abstract

The combinatorial topological analysis and modeling of self-assembly of the K₇₈In₁₆₀-hP238 (space group P-3m1, a = b = 17.211, c = 28.888 Å, V = 7410 ų) and K₈In₁₁-hR114 (space group R-3c, a = b = 10.021 Å, c = 50.891 Å, V = 4426 ų) crystal structures are performed by computer methods (the ToposPro software package). Icosahedra In₁₂ (with the -3m symmetry) are the templates on which three-layer clusters K130 = 0@12(In₁₂)@30(In₁₂K₁₈)@86(K₂₀In₆₆) with the diameter of 17 Å are formed. The two-layer cluster K66 formed on Friauf polyhedra K(K₄In₁₂) (with 3m symmetry) has a chemical composition of shells K@16(K₄In₁₂)@49(K₁₆In₃₃) and a diameter of 14 Å. The K130 and K66 nanoclusters are framework-forming and involved in the formation of 2D layers A and B, respectively, thus forming a three-layer B–A–B package. The In₁₂ clusters (with the -3m symmetry), In₈ hexagonal bipyramids (with the 3m symmetry), and K spacer atoms are located in the voids of the layer of the K66 clusters. The three-layer package thickness corresponds to the value of the translation vector modulus c = 28.888 Å. The framework structure is formed by linking the three-layer B–A–B packages in the [001] direction. The cluster precursor K17 = 0@In₁₁K₆ is installed for K₈In₁₁-hR114 in the form of a triangular In₅ bipyramid on six faces of which In atoms are located with six bound potassium atoms. The microlayer is formed when the primary chains are bound in the (001) plane with a shift. The localization of the K spacer atoms takes place in the layer. The microframework of the structure is formed when the microlayers are bound with a shift.

中文翻译：

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金属间体系的簇自组织：用于K 78 In 160-hP 238晶体结构自组装的K66和K130簇和用于K 8 In 11-hR 114晶体结构自组装的K17簇。

摘要

所述组合拓扑分析和建模自组装的K ₇₈在₁₆₀ -的HP 238（空间群P -3米1，一个= b = 17.211，Ç = 28.888埃，V = 7410埃³）和K ₈在₁₁ - HR 114（空间群[R -3 ç，一个= b  = 10.021埃，c ^ = 50.891埃，V = 4426埃³晶体结构是通过计算机方法（ToposPro软件包）执行的。Icosahedra In ₁₂（具有-3 m对称性）是模板，三层簇K130 = 0 @ 12（In ₁₂）@ 30（In ₁₂ K ₁₈）@ 86（K ₂₀ In ₆₆），直径为17形成。在Friauf多面体K（K ₄ In ₁₂）上形成的两层簇K66 （对称性为3 m），其壳的化学成分为K @ 16（K ₄ In ₁₂）@ 49（K ₁₆ In _33）），直径为14Å。K130和K66纳米簇是框架形成的，分别参与2D层A和B的形成，因此形成了三层B–A–B封装。In _12个簇（具有-3 m对称性），In _8个六角形双锥体（具有3 m对称性）和K个间隔原子位于K66簇的层的空隙中。三层封装的厚度对应于平移矢量模量c = 28.888Å的值。框架结构是通过沿[001]方向链接三层B–A–B封装而形成的。为K ₈ In ₁₁安装了簇前体K17 = 0 @ In ₁₁ K ₆-呈三角形In ₅双锥形式的hR 114，其六个面上的In原子与六个键合的钾原子相连。当主链在（001）平面中移位时形成微层。K个间隔原子的定位发生在该层中。当微层被移位结合时，形成结构的微框架。