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Computer modeling of self-assembly of the crystal structure of zeolite Na 384 [Al 384 Si 384 O 1536 ] (H 2 O) 422 (LTN, cF4080) from suprapolyhedral cluster precursors AB 2 ( A-K 48 , B-K 24 )

Computer modeling of self-assembly of the crystal structure of zeolite Na 384 [Al 384 Si 384 O... Abstract Combinatorial and topological analyses and a simulation of the self-assembly of zeolite crystal structure Na384Al384Si384O1536 · 422H2O (LTN, sp. gr. \(Fd\bar 3\)) have been performed using computer methods (TOPOS program package). A cubic cell with the parameters a = 36.95 Å and V = 50 449 Å3 contains 768 framework-forming AlO4- and SiO4 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-K48) and B composed of 24 T tetrahedra (B-K24). 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 = MgCu2; 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: supracluster → 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Crystallography Reports Springer Journals

Computer modeling of self-assembly of the crystal structure of zeolite Na 384 [Al 384 Si 384 O 1536 ] (H 2 O) 422 (LTN, cF4080) from suprapolyhedral cluster precursors AB 2 ( A-K 48 , B-K 24 )

Crystallography Reports , Volume 57 (3): 9 – May 1, 2012

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References (19)

Publisher
Springer Journals
Copyright
2012 Pleiades Publishing, Ltd.
ISSN
1063-7745
eISSN
1562-689X
DOI
10.1134/s1063774512020046
Publisher site
See Article on Publisher Site

Abstract

Abstract Combinatorial and topological analyses and a simulation of the self-assembly of zeolite crystal structure Na384Al384Si384O1536 · 422H2O (LTN, sp. gr. \(Fd\bar 3\)) have been performed using computer methods (TOPOS program package). A cubic cell with the parameters a = 36.95 Å and V = 50 449 Å3 contains 768 framework-forming AlO4- and SiO4 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-K48) and B composed of 24 T tetrahedra (B-K24). 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 = MgCu2; 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: supracluster → 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.

Journal

Crystallography ReportsSpringer Journals

Published: May 1, 2012

Keywords: Crystallography and Scattering Methods

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