A method for hierarchical comparative analysis of crystal structures
A method for hierarchical comparative analysis of crystal structures
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DOI：
10.1107/s0108767306025591
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发表时间：
2006-09-01
影响因子：
1.8
通讯作者：
Blatov, Vladislav A.
中科院分区：
文献类型：
--
作者：
Blatov, Vladislav A.
晶体结构的几何拓扑描述为具有着色节点、加权和着色边缘的三维图形，用于生成结构表示的层次序列。利用原子Voronoi-Dirichlet多面体的立体角作为边权值，并根据化学原因对节点和边进行着色。定义了两个操作来导出表示：将原子收缩到其他原子以保持局部连接，以及将原子连同其所有键一起移除。晶体结构的原子根据它们在操作中的作用被称为原点、被移除、被收缩或目标。每个结构表示被描述为标记商图，并由（i）图节点和边的颜色，（ii）边权重的某个级别，以及（iii）根据其角色的原子排列确定。在TOPOS程序包中实现了对任何组成和复杂度的晶体结构的所有表示的计算机枚举和拓扑比较分析。通过对典型无机化合物和分子堆积的分析，表明了该方法的优越性。
A geometrical-topological description of crystal structure as a three-dimensional graph with coloured nodes, weighted and coloured edges is used to generate a hierarchical sequence of the structure representations. The solid angles of Voronoi-Dirichlet polyhedra of atoms are used as the edge weights and the nodes and edges are coloured according to chemical reasons. Two operations are defined to derive the representations: contracting an atom to other atoms keeping the local connectivity, and removing an atom together with all its bonds. The atoms of the crystal structure are called origin, removed, contracted or target according to their roles in the operations. Each structure representation is described as a labelled quotient graph and determined by (i) colours of the graph nodes and edges, (ii) some level for edge weights, and (iii) an arrangement of atoms according to their roles. The computer enumeration and topological comparative analysis of all representations for crystal structures of any composition and complexity are implemented into the TOPOS program package. The advantages of the method are shown by the analysis of typical inorganic compounds and a molecular packing.