Acta Phys. -Chim. Sin. ›› 2002, Vol. 18 ›› Issue (06): 558-562.doi: 10.3866/PKU.WHXB20020618

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Software BVStr for Analyzing the Structure of Crystal and Surface Based on the Bond Valence Theory

Li Qi;Wen Xiao-Quan;Cai Xiao-Hai;Wang Xian-Rong;Xie You-Chang   

  1. State Key Laboratory of Molecular Dynamic and Stable Structures, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871
  • Received:2001-09-07 Revised:2002-01-15 Published:2002-06-15
  • Contact: Cai Xiao-Hai E-mail:caixh@chem.pku.edu.cn

Abstract: The BVStr is a software for studying crystal structure and surface structure. It is compiled by Visual C++ and can be used in the Windows operational system of PC and based on the cell structures of crystal and the bond valence (BV) theory, such as the parameter of crystal cell, space group, a fraction of coordinates (or a few atoms), and the BV constants, etc. It can give display of arrangements of atoms in two or three dimensions of crystal, and, on the various crystal planes with their BV data as well as the coordination structure data. These are very useful for both the research and teaching of crystal and its surface.

Key words: Crystal structure, Surface structure, Bond valence theory, Software design