物理化学学报 >> 2002, Vol. 18 >> Issue (06): 558-562.doi: 10.3866/PKU.WHXB20020618

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基于键价理论的晶体及表面结构分析软件

李琦;温晓泉;蔡小海;王先荣;谢有畅   

  1. 北京大学化学与分子工程学院，分子动态与稳态结构国家重点实验室, 北京　100871
  • 收稿日期:2001-09-07 修回日期:2002-01-15 发布日期:2002-06-15
  • 通讯作者: 蔡小海 E-mail:caixh@chem.pku.edu.cn

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

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摘要： 用Visual C＋＋语言设计制作了分析晶体及其表面的BVStr软件.它的最大特点在于以Pauling键价理论为基础，并适用于PC机的Windows操作系统.软件在重点对晶体体相的（包括配位）结构和表面结构进行计算的同时，还计算了它们的键价数据.另外软件还配有二维和三维结构演示功能以及某些结构计算小工具.因此本软件不仅适合于研究体相及表相结构的稳定性及其演化，同时也可以用于教学.

关键词: 晶体结构, 表面结构, 键价理论, 程序设计, BVStr软件

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