...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Crystallography reports >Modeling of the self-organization processes in crystal-forming systems: Symmetry and topological code of cluster self-assembly of molecular (island) and framework MT structures of vanadyl sulfates
【24h】

Modeling of the self-organization processes in crystal-forming systems: Symmetry and topological code of cluster self-assembly of molecular (island) and framework MT structures of vanadyl sulfates

机译：晶体形成系统中自组织过程的建模：分子（岛）的簇自组装的对称性和拓扑代码以及硫酸氧钒的骨架MT结构

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The supramolecular chemistry of vanadyl sulfates, consisting of polyhedral clusters V(O, OH, H2O)(6) with octahedral O coordination (M polyhedra) and SO4 tetrahedra (T polyhedra) and forming molecular (island) and framework 3D MT structures, is considered. Algorithms of combinatorial and topological analysis are developed that make it possible to reconstruct (based on known structural data) the symmetry and topological code of the matrix convergent self-assembly of crystal structure. Cluster modeling of the selfassembly of molecular (island) MT structures of the V2O2(H2O)(6)(SO4)(2) center dot 4H(2)O (anorthominasragrite (ANM)) and V2O2(H2O)(6)(SO4)(2) (bobjonesite (BBN)) compositions and topologically different framework 3D MT structures with covalent bonds, V2O2(SO4)(2) (pauflerite (PAF) and synthetic phase (SYN)), is performed. A 3D reconstruction of the self-assembly mechanism in the form nanocluster precursor S (0) (3) -> primary chain -> S (1) (3) microlayer S (2) (3) -> microframework S (3) (3) has revealed an invariant type of cyclic cluster precursor M2T2 (with a symmetry ) for all compounds; differences in the self-assembly mechanisms are found for ANM and BBN in the stage of formation of primary chain S (1) (3) and for PAF and SYN in the stage of formation of microlayer S (2) (3). Basic 2D and 3D nets are presented in the form of graphs, the sites of which correspond to the positions of centroids of cluster precursors M2T2. The same topological type of basic 2D nets (4.4.4.4) is ascertained for all compounds. A basic 3D net corresponding to a simple cubic structure of Po (coordination number (CN) = 6) is established for ANM, SYN, and PAF; the basic 3D net for BBN corresponds to the cubic F structure of Cu (CN = 12).
机译：硫酸氧钒的超分子化学是由具有八面体O配位的多面体簇V（O，OH，H2O）（6）（M多面体）和SO4四面体（T多面体）组成，形成分子（岛）和骨架3D MT结构。考虑过的。开发了组合和拓扑分析算法，使重构（基于已知结构数据）晶体结构的矩阵会聚自组装的对称性和拓扑代码成为可能。 V2O2（H2O）（6）（SO4）（2）中心点4H（2）O（斜方晶石（ANM））和V2O2（H2O）（6）（SO4）的分子（岛）MT结构自组装的聚类建模）（2）（bobonesite（BBN））的组成和具有共价键V2O2（SO4）（2）（磷灰石（PAF）和合成相（SYN））的拓扑不同的框架3D MT结构。纳米簇前体S（0）（3）->主链-> S（1）（3）微层S（2）（3）->微框架S（3）（ 3）已揭示所有化合物的不变类型的环状簇前体M2T2（具有对称性）;在主链S（1）（3）的形成阶段，ANM和BBN的自组装机制存在差异;在微层S（2）（3）的形成阶段，PAF和SYN的自组​​装机制存在差异。基本2D和3D网络以图表的形式显示，其位置对应于簇前体M2T2的质心位置。对于所有化合物，都确定了相同的基本二维网络拓扑类型（4.4.4.4）。为ANM，SYN和PAF建立了对应于Po的简单立方结构（配位数（CN）= 6）的基本3D网络; BBN的基本3D网络对应于Cu的立方F结构（CN = 12）。

著录项

相似文献

  • 外文文献
  • 中文文献
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号