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首页> 外文期刊>Crystallography reports >Computer simulation of the self-assembly of paulingite crystal structure from suprapolyhedral nanocluster precursors K6, K16, and K20
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Computer simulation of the self-assembly of paulingite crystal structure from suprapolyhedral nanocluster precursors K6, K16, and K20

机译：基于超多面体纳米簇前体K6，K16和K20的泡桐石晶体结构自组装的计算机模拟

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摘要

A combinatorial and topological analysis of the paulingite crystal structure (a = 35.093 ?, V = 43 217 ?3; sp. gr. Im 3?m) has been performed by computational methods using the TOPOS program package. The application of the complete expansion of the 3D factor graph into nonintersecting substructures of a cluster type has revealed three types of nanocluster precursors in the tetrahedral T framework: K6, K16, and K20; they consist of 6T, 16T, and 20T tetrahedra, which are involved in the matrix self-assembly of the crystal structure. The translated cell contains 44 clusters (8 K6+ 24 K16 + 12 K20). None of the clusters have shared T tetrahedra. Three cluster precursors form a crystallochemically complex structure with extraframework Na~+/Ca~(2+) and K~+/Ba~(2+) cations which carry out two structural functions as templates (stabilizing nanocluster precursors) and as spacers (filling the voids between precursors). The self-assembly code of the 3D structure from complementary bound nanocluster precursors is completely reconstructed in the form primary chain → microlayer → microframework → ? framework.
机译：孔雀石晶体结构（a = 35.093？，V = 43217？3; sp。gr。Im 3？m）的组合和拓扑分析已使用TOPOS程序包通过计算方法进行了。将3D因子图完全展开成簇类型的不相交子结构的应用揭示了四面体T框架中的三种类型的纳米簇前体：K6，K16和K20。它们由6T，16T和20T四面体组成，它们参与晶体结构的基质自组装。转换后的单元包含44个簇（8 K6 + 24 K16 + 12 K20）。没有一个集群共享T四面体。三个簇状前体形成具有骨架外的Na〜+ / Ca〜（2+）和K〜+ / Ba〜（2+）阳离子的晶体化学复杂结构，这些结构具有两种结构功能，分别是模板（稳定纳米簇前体）和间隔基（填充）前体之间的空隙）。来自互补结合的纳米簇前体的3D结构的自组装代码以主链→微层→微框架→？框架。

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