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首页> 外文期刊>Glass Physics and Chemistry: A Journal on the Structural, Physical, and Chemical Properties and Nature of Inorganic Glasses and Glass-Forming Melts >Modeling of Self-Organization Processes in Crystal-Forming Systems: Symmetry and Topological Codes of Cluster Self-Assembly of a 2D Layered Icosahedral Structure of Sc18B238 (Pbam, oP514)
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Modeling of Self-Organization Processes in Crystal-Forming Systems: Symmetry and Topological Codes of Cluster Self-Assembly of a 2D Layered Icosahedral Structure of Sc18B238 (Pbam, oP514)

机译：晶体形成系统中自组织过程的建模：Sc18B238（Pbam，oP514）的二维层状二十面体结构的簇自组装的对称性和拓扑代码

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The cluster self-assembly of an icosahedral structure of intermetallic compound Sc18B238 (Pbam, oP514, V = 4078.8 angstrom(3)) is modeled. The cluster-precursor of the crystalline structure of Sc18B238 contains 156 boron atoms and consists of 13 icosahedra of (B-12)(13), as in the previously studied borides of YB66. On the surface of the cluster-precursor (B-12)(13), ten Sc atoms are located in the form of ring. The space between the clusters of (B-12)(13) is filled by additional extra-icosahedra of B-12. The symmetry and topological codes of the self-assembly processes of the crystal structure are completely reconstructed from nanoclusters-precursors in the following form: primary chain S-3(1) -> microlayer S-3(2) -> microframe S-3(3). The topological type of a basic 2D grid, characterizing the packing of clusters-precursors of (B-12)(13), as in the structure of YB66, corresponds to a square 2D grid 4.4.4.4. with the cluster coordination number CN = 4. The difference in the self-assembly mechanism of Sc18B238 and YB66 is established in the formation stage from nanoclusters-precursors of (B-12)(13) of the primary chain S-3(1) -> with an index of the complementary binding of 7 and 8, respectively. Reduction of the complementary binding degree in Sc18B238 occurs as a result of blocking by two Sc atoms of the B-12 icosahedron, and, respectively, the absence of the B-B bond with the neighboring cluster-precursor, which leads to an increase in the size of voids in a 2D-microlayer of S-3(2). The distances between the centers of clusters-precursors of (B-12)(13) from neighboring chains in a 2D-microlayer of S-3(2) determine the values of the modules of the largest translation vectors a = 17.415 b= 16.158 angstrom. Microframe S-3(3) is formed upon the packing (without shear) of bilayer micropacks, consisting of a primary (basic) 2D microlayer and the secondary layer from Sc extra-atoms, related to the atoms of B and nine-vertex polyhedra of B-9, formed on its surface. The distances between the centers of clusters-precursors of (B-12)(13) from neighboring packs determine the values of the modulus of the translation vector c = 14.495 angstrom.
机译：对金属间化合物Sc18B238（Pbam，oP514，V = 4078.8埃（3））的二十面体结构的团簇自组装进行了建模。与以前研究的YB66硼化物一样，Sc18B238晶体结构的簇前体含有156个硼原子，由13个（B-12）（13）的二十面体组成。在簇前体（B-12）（13）的表面上，十个Sc原子以环的形式存在。 （B-12）（13）的簇之间的空间由B-12的额外二十面体填充。从纳米簇前体以以下形式完全重建晶体结构自组装过程的对称性和拓扑代码：主链S-3（1）->微层S-3（2）->微框架S-3 （3）。基本的2D网格的拓扑类型，与YB66的结构一样，表征了（B-12）（13）的簇前体的堆积，对应于正方形2D网格4.4.4.4。团簇配位数CN =4。Sc18B238和YB66自组装机制的差异是在形成阶段由主链S-3（1）（B-12）（13）的纳米团簇前体形成的->互补结合的索引分别为7和8。 Sc18B238中互补结合度的降低是由于被B-12二十面体的两个Sc原子阻断，以及分别与相邻簇前体不存在BB键而导致的，从而导致尺寸增加S-3（2）的二维微层中的空隙。 （B-12）（13）的簇前驱中心与S-3（2）的2D微层中相邻链的中心之间的距离决定了最大平移向量的模块值a = 17.415 b = 16.158埃。微框架S-3（3）是在双层微包装的包装（无剪切）上形成的，该包装由一个主要的（基本）二维微层和一个由Sc额外原子构成的与B原子和九个顶点多面体相关的次要层组成B-9的表面形成。 （B-12）（13）的簇前体中心与相邻包装之间的距离决定了平移矢量的模量值c = 14.495埃。

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