Topological complexity of crystal structures: quantitative approach.

IF 1.8 4区材料科学

Acta Crystallographica Section A Pub Date : 2012-05-01 Epub Date: 2012-04-17 DOI:10.1107/S0108767312012044

Sergey Krivovichev

引用次数: 125

Abstract

The topological complexity of a crystal structure can be quantitatively evaluated using complexity measures of its quotient graph, which is defined as a projection of a periodic network of atoms and bonds onto a finite graph. The Shannon information-based measures of complexity such as topological information content, I(G), and information content of the vertex-degree distribution of a quotient graph, I(vd), are shown to be efficient for comparison of the topological complexity of polymorphs and chemically related structures. The I(G) measure is sensitive to the symmetry of the structure, whereas the I(vd) measure better describes the complexity of the bonding network.

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晶体结构的拓扑复杂性:定量方法。

晶体结构的拓扑复杂性可以用其商图的复杂性度量来定量评估，商图被定义为原子和键的周期网络在有限图上的投影。基于Shannon信息的复杂性度量，如拓扑信息含量I(G)和商图顶点度分布的信息含量I(vd)，被证明是比较多态和化学相关结构的拓扑复杂性的有效方法。I(G)测量对结构的对称性敏感，而I(vd)测量更能描述键合网络的复杂性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Acta Crystallographica Section A 化学-晶体学

自引率

11.10%

发文量

审稿时长

3 months

期刊介绍： Acta Crystallographica Section A: Foundations and Advances publishes articles reporting advances in the theory and practice of all areas of crystallography in the broadest sense. As well as traditional crystallography, this includes nanocrystals, metacrystals, amorphous materials, quasicrystals, synchrotron and XFEL studies, coherent scattering, diffraction imaging, time-resolved studies and the structure of strain and defects in materials. The journal has two parts, a rapid-publication Advances section and the traditional Foundations section. Articles for the Advances section are of particularly high value and impact. They receive expedited treatment and may be highlighted by an accompanying scientific commentary article and a press release. Further details are given in the November 2013 Editorial. The central themes of the journal are, on the one hand, experimental and theoretical studies of the properties and arrangements of atoms, ions and molecules in condensed matter, periodic, quasiperiodic or amorphous, ideal or real, and, on the other, the theoretical and experimental aspects of the various methods to determine these properties and arrangements.