%0 Journal Article
%T Structure and stability of boron nitride cages
%A Wu Haishun
%A XU Xiaohong
%A JIAO Haijun
%A ZHANG Fuqiang
%A JIA Jianfeng
%A <br>WUHaishun
%A XUXiaohong
%A JIAOHaijun
%A ZHANGFuqiang
%A JIAJianfeng
%J 科学通报(英文版)
%D 2003
%I 
%X 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.
%K (BN)_n cage
%K boron nitride
%K structure and stability<br>硼氮化合物
%K 稳定性
%K 结构
%K BN
%K 分解能
%K 结合能
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=01BA20E8BA813E1908F3698710BBFEFEE816345F465FEBA5&cid=96E6E851B5104576C2DD9FC1FBCB69EF&jid=DD6615BC9D2CFCE0B6F945E8D5314523&aid=C926CAAF1E7902C6A5ADB76C4AEEE3EC&yid=D43C4A19B2EE3C0A&vid=B6DA1AC076E37400&iid=708DD6B15D2464E8&sid=47D3259DD85FC8F7&eid=DFBBF6D86DD97199&journal_id=1001-6538&journal_name=科学通报(英文版)&referenced_num=0&reference_num=28