ANGULAR INVARIANTS AND LOCAL ORDER IN THE STRUCTURES OF SUBSTANCES

被引：2
|
作者：
Tytik, D. L. [1 ]
机构：
[1] Russian Acad Sci, AN Frumkin Inst Phys Chem & Electrochem, Moscow, Russia
来源：
JOURNAL OF STRUCTURAL CHEMISTRY | 2008年 / 49卷 / 05期
基金：
俄罗斯基础研究基金会;
关键词：
crystal module; Delaunay partitioning;
D O I：
10.1007/s10947-008-0149-6
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
A method is suggested for analyzing the model structures of crystals by calculating the spherical coordinates of the normals to the simplex faces of the simplicial Delaunay partitioning of a set of points (atoms). The normals to the simplex faces of the Delaunay partitioning of the crystal structure characterize the structure at the local level. An algorithm for constructing the invariant of the crystal structure (crystal module) was considered. Crystals modules were constructed for hexagonal and cubic ices.
引用
收藏
页码：865 / 869
页数：5
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