| 基于键价理论的晶体及表面结构分析软件 |
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| 引用本文： | 李琦,温晓泉,蔡小海,王先荣,谢有畅. 基于键价理论的晶体及表面结构分析软件[J]. 物理化学学报, 2002, 18(6): 558-562. DOI: 10.3866/PKU.WHXB20020618 |
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| 作者姓名： | 李琦 温晓泉 蔡小海 王先荣 谢有畅 |
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| 作者单位： | State Key Laboratory of Molecular Dynamic and Stable Structures, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871 |
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| 基金项目： | 国家自然科学基金（29733080和29773002），重点基础研究发展规划（G2000077503）资助项目 |
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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.
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| 关 键 词： | 晶体结构 表面结构 键价理论 程序设计 BVStr软件 |
| 收稿时间： | 2001-09-07 |
| 修稿时间： | 2001-09-07 |
Software BVStr for Analyzing the Structure of Crystal and Surface Based on the Bond Valence Theory |
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| Li Qi Wen Xiao-Quan Cai Xiao-Hai Wang Xian-Rong Xie You-Chang. Software BVStr for Analyzing the Structure of Crystal and Surface Based on the Bond Valence Theory[J]. Acta Physico-Chimica Sinica, 2002, 18(6): 558-562. DOI: 10.3866/PKU.WHXB20020618 |
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| Authors: | Li Qi Wen Xiao-Quan Cai Xiao-Hai Wang Xian-Rong Xie You-Chang |
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| Affiliation: | State Key Laboratory of Molecular Dynamic and Stable Structures, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871 |
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| 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. |
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| Keywords: | Crystal structure Surface structure Bond valence theory Software design |
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