Information-based measures of structural complexity: application to fluorite-related structures

被引：0
|
作者：
Sergey V. Krivovichev
机构：
[1] Faculty of Geology,Department of Crystallography
[2] St. Petersburg State University,Institute of Silicate Chemistry
[3] Russian Academy of Sciences,undefined
来源：
Structural Chemistry | 2012年 / 23卷
关键词：
Crystal structure; Shanon information; Structural complexity; Quotient graph;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Topological complexity of fluorite-related structures consisting of edge- and corner-sharing tetrahedra is investigated using information-based complexity measures: topological information content, IG, normalized topological information content, IG,norm, vertex-degree distribution information content, Ivd, and average edge complexity, Ea. The IG and IG,norm parameters are quite sensitive to complexity of structural units and work well for homologous series as demonstrated for finite clusters and multiple chains. In addition, these parameters have high discriminative power and can be used for identification of structural units and crystal structures in general. The Ivd and Ea parameters are additional useful measures of complexity that are sensitive to the coordination numbers of particular atoms within the structural units.
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页码：1045 / 1052
页数：7
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