Abstract

Using computer methods (the ToposPro software package), the combinatorial-topological analysis and modeling of the self-assembly of the Na₉₉Hg₄₆₈–hP567 crystal structure are carried out with the following parameters of the hexagonal cell: a = b = 39.703 Å, c = 9.681 Å, V = 13216 ų, space group P-6, and 132 crystallographically independent atoms. Three supracluster precursors K175-A, K175-B, and K175-C composed of Na₁₈Hg₁₅₇ are identified in the form of three connected gear rings of Na-polyhedra with symmetry g = –6. The symmetry and topological code for the self-assembly of the 3D structures from the precursor nanoclusters is reconstructed. In the [001] direction, the K175 supracluster precursors are linked by Hg₆ gear rings and Na spacers to form columns. In the columns, the distance between supraclusters K175 determines the value of the translational vector modulus c = 9.681 Å. When a skeleton is formed in the local environment of a column of K175-C supraclusters (centered at a height of z = 0), six columns of alternating K175-A and K175-B supraclusters are located with an offset of 1/2 in the [001] direction. The distance between equivalent columns from K175 clusters corresponds to the value of the translation vector modules a and b.

中文翻译：

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建模晶体形成系统中的自组织过程：超多晶Na 18 Hg 157前驱体簇用于Na 99 Hg 468 – hP 567晶体结构的自组装

摘要

使用计算机方法（ToposPro软件包），使用以下六边形晶胞参数对Na ₉₉ Hg ₄₆₈ – hP 567晶体结构的自组装进行组合拓扑分析和建模：a = b = 39.703埃，c ^ = 9.681埃，V = 13216埃³，空间群P -6，和132个独立晶体原子。由Na ₁₈ Hg ₁₅₇组成的三个超前团前体K175-A，K175-B和K175-C以对称的g形式的三个相连的Na-多面体齿圈形式鉴定= –6。重建了从前体纳米团簇自我组装3D结构的对称性和拓扑代码。在[001]方向上，K175超团簇前体通过Hg ₆齿环和Na间隔基连接在一起以形成圆柱。在各列中，超簇之间的距离K175确定平移矢量模量c = 9.681Å的值。当在一列K175-C辅助团块（以z = 0的高度为中心）的局部环境中形成骨架时，六排交替的K175-A和K175-B辅助团块的位置偏移为1/2 in。 [001]方向。来自K175簇的等效列之间的距离对应于转换向量模块a和b的值。