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.

中文翻译：

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金属间体系的簇自组织：新的两层簇前体K46 = 0 @ 8（Ca 2 Hg 6）@ 38（Hg 6 + CaHg 6）2（Ca 6 Hg 6），用于晶体结构的自组装的Ca 11 Hg 54 – hP 65

摘要-

通过计算机方法（ToposPro软件）对Ca ₁₁ Hg ₅₄ – hP 65（a = b = 17.114Å，c = 10.442Å，六角形P -6）的晶体结构的自组装进行组合拓扑分析和模拟。包）。建立了总共184个3D原子晶格簇表示的变体，其结构单元数为3-7。多面体簇K8 = 0 @ Ca ₂ Hg ₆，它看起来像是六边形双锥体，多面体簇K11 = 0 @ Ca ₃ Hg ₈，中心为Hg原子的多面体簇K12 = Hg（Ca₃汞₈）确定。的Ca的中心₂汞柱₆，0 @的Ca ₃汞柱₈和Hg（CA ₃ HG8）簇所占据的高度对称的位置1 c ^，1 b和1个˚F用-6对称性。前体簇Ca ₂ Hg ₆表示在其表面上形成38个原子的原子壳的模板。两层模板簇K46的组成为0 @ 8（Ca ₂ Hg ₆）@ 38（Hg ₆ + CaHg ₆）₂（Ca ₆ Hg₆）。模拟了多簇簇0 @ Ca ₃ Hg ₈和Hg（Ca ₃ Hg ₈）参与下的纳米团簇-前体K46的3D结构自组装过程的对称性和拓扑代码。