Abstract

A combinatory-topological analysis and simulation of the self-assembly of the crystal structure of (Sr₂Au₆)(Ga₃)–hR66 (spatial group R-3c, a = b = 8.419, c = 21.911 Å, V = 1345ų) is performed by the computer methods (ToposPro software package). A new geometric type of the polyhedral precursor cluster K8 = 0@8(Sr₂Au₆), where Au₆ rings are the base and Sr atoms serve as peaks, is established. The symmetry of the K8 cluster corresponds to –3 and the center of the cluster occupies position 6b. Another cluster K3 = 0@Ga₃ also exhibits a close symmetry of 32 and the center of the cluster occupies position 6a. A primary chain \(S_{3}^{1}\) is formed upon the binding of [(Sr₂Au₆)(Ga₃)]₂ dimers. The distance between the centers of dimers appeared to determine the values of the modulus of the translation vector a = 8.419 Å. The symmetry and topological code of the self-assembly of the 3D structures from precursor clusters K8 and K3 are simulated.

中文翻译：

---

金属间体系的簇自组织：（Sr 2 Au 6）（Ga 3）–hR 66晶体结构自组装的新前体簇0 @ 8（Sr 2 Au 6）

摘要

甲组合子拓扑分析和仿真的自组装（锶的晶体结构的₂的Au ₆）（GA ₃） - HR 66（空间群ř -3c，一个= b = 8.419，c ^ = 21.911埃，V = 1345A ³）由所述计算机的方法（ToposPro软件包）执行。建立了一种多面体前体簇K8 = 0 @ 8（Sr ₂ Au ₆）的新几何类型，其中Au ₆环为基，Sr原子为峰。K8群集的对称性对应于–3，群集的中心位于位置6 b。另一个群集K3 = 0 @嘎₃还显示出为32的接近对称和群集的中心占用位置6一个。在[[Sr ₂ Au ₆）（Ga ₃）] ₂二聚体结合后形成主链（S_ {3} ^ {1} \）。二聚体中心之间的距离似乎决定了平移矢量模数的值a = 8.419Å。模拟了来自前体簇K8和K3的3D结构自组装的对称性和拓扑代码。