Abstract

Using computer methods (the ToposPro software package), the combinatorial-topological analysis and modeling of the self-assembly of the K₂₃Na₈Cd₁₂In₄₈–hP91(a = b = 17.114 Å, c = 10.442 Å, group P6/mmm) crystal structure are carried out. The chemically different precursor clusters 0@8(Na₂In₆) and 0@K₂In₆ in the form of hexagonal bipyramids are established. The centers of Na₂In₆ clusters occupy positions 1a with a symmetry of 6/mmm. The centers of the K₂In₆–A and K₂In₆–B clusters occupy positions 2c with symmetry –6m2, and 3g positions with mmm symmetry. The Na₂In₆ clusters are the templates on the surface of which atomic shells of 36 atoms are formed. The composition of the two-layer cluster is K44 = 0@8(Na₂In₆)@36(In₆Cd₆K₆)₂. Layer formation occurs upon the K44 clusters binding to the K₂Cd₆–A clusters. The symmetry and topological code of the self-assembly of the 3D structures from the K44 suprapolyhedral precursors with the participation of the K₂Cd₆ polyhedral clusters, as well as Na and K spacer atoms, are reconstructed.

中文翻译：

---

建模晶体形成系统中的自组织过程：新的两层簇–前体K44 = 0 @ 8（Na 2 In 6）@ 36（In 6 Cd 6 K 6）2以实现K 23 Na的自组装8 Cd 12 In 48 – hP 91晶体结构

摘要

使用计算机方法（ToposPro软件包），对K ₂₃ Na ₈ Cd ₁₂ In ₄₈ – hP 91（a = b = 17.114Å，c = 10.442Å，P组）的自组装进行组合拓扑分析和建模进行6 / mm 2的晶体结构。建立了六方双锥体形式的化学上不同的前体簇0 @ 8（Na ₂ In ₆）和0 @ K ₂ In ₆。Na ₂ In ₆簇的中心占据位置1a，对称性为6 /嗯。K ₂ In ₆ –A和K ₂ In ₆ –B团簇的中心占据对称位置– 6 m 2的位置2 c和mmm对称位置的3 g。Na ₂ In ₆团簇是在其表面上形成36个原子的原子壳的模板。两层簇的组成为K44 ＝ 0 @ 8（Na ₂ In ₆）@ 36（In ₆ Cd ₆ K ₆）₂。在K44团簇与K ₂ Cd ₆结合时发生层形成–A群集。从K44超多面体前驱体参与K ₂ Cd ₆多面体簇以及Na和K间隔原子的自组装3D结构的自组装的对称性和拓扑代码被重建。