Abstract

The combinatorial-topological analysis and simulation of self-assembly of the Na₉₆Hg₃₆-hR132 (space group R-3c, a = b = 9.228 Å, c = 52.6380 Å, V = 3881.91 ų) and Na₁₂Hg₈-tP20 (space group P4₂/mnm, a = b = 8.520, c = 7.800 Å, V = 566.2 ų) crystal structures are conducted by computer-based methods (ToposPro program package). Polyhedral cluster precursors K11 = 0@11(Na₈Hg₃) and K9 = Hg@Na₈ are first determined for the intermetallic compound Na₉₆Hg₃₆-hR132, while polyhedral cluster precursors K5 = 0@Na₃Hg₂ are determined for the intermetallic compound Na₁₂Hg₈-tP20. The symmetry and topology code of the self-assembly processes of the 3D structure Na₉₆Hg₃₆-hR132 from the nanocluster precursors K11 and K9, and of the 3D structure Na₁₂Hg₈-tP20 from the K5 clusters are reconstructed as the primary chain \(S_{{\text{3}}}^{1}\) → layer \(S_{{\text{3}}}^{2}\)→ frame \(S_{{\text{3}}}^{3}.\) The structural analysis of all known intermetallic compounds is conducted, and numerous examples of the assembly of their structures from the K5, K9, and K11 clusters are found.

中文翻译：

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金属间体系的团簇自组织：K5 = 0 @ 5，K9 = 1 @ 8和K11 = 0 @ 11团簇在晶体结构自组装中的作用

摘要

所述组合拓扑分析和自组装中的Na的模拟₉₆汞柱₃₆ - HR 132（空间群[R -3 Ç，一个= b = 9.228埃，c ^ = 52.6380埃，V = 3881.91埃³）和Na ₁₂汞柱₈ - tP的20 （空间群P 4 ₂ / MNM，一个= b = 8.520，c ^ = 7.800埃，V = 566.2埃³ ）晶体结构通过基于计算机的方法（ToposPro程序包）进行。多面体簇前体K11 = 0 @ 11（钠₈汞柱₃）和K9 =汞柱@娜₈首先确定为金属间化合物的Na ₉₆汞柱₃₆ - HR 132，而多面体簇前体K5 = 0 @的Na ₃汞柱₂被确定用于金属间化合物Na ₁₂ Hg ₈ -tP20。3D结构Na ₉₆ Hg ₃₆ - hR自组装过程的对称性和拓扑代码。来自纳米簇前体K11和K9的132，以及来自K5簇的3D结构Na ₁₂ Hg ₈ - tP 20被重建为主链\（S _ {{\ text {3}}} ^ {1} \） →层\（S _ {{\ text {3}}} ^ {2} \） →框架\（S _ {{\ text {3}}} ^ {3}。\）对所有已知的金属间化合物进行结构分析，并找到了从K5，K9和K11簇中组装其结构的许多示例。