Structure and stability of boron nitride cages

作     者：WU Haishun XU Xiaohong JIAO Haijun ZHANG Fuqiang JIA Jianfeng 

作者机构：Department of Chemistry Shanxi Normal UniversityDepartment of Chemistry Shanxi Normal UniversityDepartment of Chemistry Shanxi Normal UniversityDepartment of Chemistry Shanxi Normal UniversityDepartment of Chemistry Shanxi Normal University Linfen 041004 China Linfen 041004 China Linfen 041004 China Linfen 041004 China Linfen 041004 China 

出 版 物：《Chinese Science Bulletin》 (Chin. Sci. Bull.)

年 卷 期：2003年第48卷第11期

页      面：1102-1107页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 070301[理学-无机化学] 

基　　金：This work was supported by the Ministry of Edu-cation of China and the Natural Science Foundation of Shanxi Province China(Grant No 20011015) 

主　　题：硼氮化合物 稳定性 结构 BN 分解能 结合能 

摘      要：The structure and energy of boron nitrides, (BN)n (n = 10—41), have been investigated theoretically. The most stable cages have been constructed on the basis of a simple design principle, and the predicated stability has been validated at the B3LYP/6-31G* level of theory. Among these, the Th symmetrical (BN)12 cluster has been confirmed to be the most stable cage on the basis of the calculated disproportation energy and binding energy per BN unit.