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首页> 外文期刊>Crystallography reports >Computer modeling of self-assembly of the crystal structure of zeolite Na _(384)[Al _(384)Si _(384)O _(1536)] (H _2O) _(422) (LTN, cF4080) from suprapolyhedral cluster precursors AB _2 (A-K _(48), B-K _(24))
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Computer modeling of self-assembly of the crystal structure of zeolite Na _(384)[Al _(384)Si _(384)O _(1536)] (H _2O) _(422) (LTN, cF4080) from suprapolyhedral cluster precursors AB _2 (A-K _(48), B-K _(24))

机译：超多面体簇Na _（384）[Al _（384）Si _（384）O _（1536）]（H _2O）_（422）（LTN，cF4080）的晶体结构自组装的计算机建模前体AB _2（AK _（48），BK _（24））

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Combinatorial and topological analyses and a simulation of the self-assembly of zeolite crystal structure Na _(384)Al _(384)Si _(384)O _(1536) · 422H _2O (LTN, sp. gr. Fd3) have been performed using computer methods (TOPOS program package). A cubic cell with the parameters a = 36.95 ? and V = 50 449 ? ~3 contains 768 framework-forming AlO _(4-) and SiO _4 tetrahedra (T tetrahedra). The method of complete expansion of a 3D factor graph in nonintersecting cluster substructures in the tetrahedral T framework was used to reveal nanocluster precursors: A composed of 48 T tetrahedra (A-K _(48)) and B composed of 24 T tetrahedra (B-K _(24)). The nanocluster precursors A and B correspond to the polyhedral T clusters (tiles) 48T-grc and 24T-toc; they are involved in the matrix self-assembly of the crystal structure within the supracluster AB _2. The centers of clusters A and B occupy the positions of Mg and Cu atoms in the Laves net AB _2 = MgCu _2; i.e., the zeolite structure is a suprapolyhedral analog of an intermetallic compound. The self-assembly code of a 3D structure from complementary bound nanocluster precursors is completely reconstuctured in the following form: supr- acluster primary chain microlayer microframework → framework. The localization of the Na+ template cations in the 6T- and 8T rings of nanocluster precursors A and B and Na+ spacer cations in the 28T-ltn tile with the formation of tetrahedral configuration and in the center of 6-ring, which arises as a result of bonding two B nanoclusters, is established.
机译：已经对沸石晶体结构Na _（384）Al _（384）Si _（384）O _（1536）·422H _2O（LTN，sp。gr。Fd3）进行了组合和拓扑分析以及模拟。使用计算机方法（TOPOS程序包）执行。参数为a = 36.95？并且V = 50449？ 〜3包含768个形成骨架的AlO_（4-）和SiO_4四面体（T四面体）。使用四面体T框架中不相交的簇子结构中3D因子图的完全展开方法来揭示纳米簇前体：A由48 T四面体（AK _（48））和B由24 T四面体（BK _（（ 24））。纳米簇前体A和B对应于多面体T簇（碎片）48T-grc和24T-toc。它们参与了超团簇AB _2内晶体结构的基质自组装。簇A和B的中心占据Laves网络AB _2 = MgCu _2中Mg和Cu原子的位置;即，沸石结构是金属间化合物的超多面体类似物。来自互补结合的纳米团簇前体的3D结构的自组装代码以以下形式完全重建：超团簇主链微层微框架→框架。 Na +模板阳离子在纳米团簇前体A和B的6T和8T环中的定位以及28T-ltn瓷砖中的Na +间隔阳离子在四面体构型和6环中心的定位，其结果是建立两个B纳米团簇的键合。

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