Complementary method to locate atomic coordinates by combined searching method of structure-sensitive indexes based on bond valence method  

作　　者：宋振 刘小浪 何丽珠 夏志国 刘泉林 

机构地区：[1]School of Materials Science and Engineering,University of Science and Technology Beijing

出　　处：《Chinese Physics B》2015年第10期344-348,共5页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant No.51272027)

摘　　要：Bond valence method illustrates the relation between valence and length of a particular bond type. This theory has been used to predict structure information, but the effect is very limited. In this paper, two indexes, i.e., global instability index（GII） and bond strain index（BSI）, are adopted as a judgment of a search-match program for prediction. The results show that with GII and BSI combined as judgment, the predicted atom positions are very close to real ones. The mechanism and validity of this searching program are also discussed. The GII ＆ BSI distribution contour map reveals that the predicted function is a reflection of exponential feature of bond valence formula. This combined searching method may be integrated with other structure-determination method, and may be helpful in refining and testifying light atom positions.Bond valence method illustrates the relation between valence and length of a particular bond type. This theory has been used to predict structure information, but the effect is very limited. In this paper, two indexes, i.e., global instability index（GII） and bond strain index（BSI）, are adopted as a judgment of a search-match program for prediction. The results show that with GII and BSI combined as judgment, the predicted atom positions are very close to real ones. The mechanism and validity of this searching program are also discussed. The GII ＆ BSI distribution contour map reveals that the predicted function is a reflection of exponential feature of bond valence formula. This combined searching method may be integrated with other structure-determination method, and may be helpful in refining and testifying light atom positions.

关 键 词：bond valence method atomic coordinate prediction combined searching 

分 类 号：O562[理学—原子与分子物理]