文献类型：期刊文献

英文题名：Theoretical study of structure and stability of B_nO and B_nO₂

作者：Feng, Xiao-Juan[1];Luo, You-Hua[1];Liang, Xiao[1];Zhao, Li-Xia[1];Cao, Ting-Ting[1]

机构：[1]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China

年份：2008

卷号：19

期号：2

起止页码：421

外文期刊名：JOURNAL OF CLUSTER SCIENCE

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000256187000009)】；

语种：英文

外文关键词：clusters; density-functional theory; structure; stability

摘要：The structures and stabilities of BnO and BnO2 clusters with n <= 6 are studied systematically by using density-functional theory. The lowest-energy structures of BnO clusters favor two-dimensional, and can be obtained from B-n or Bn-1O. For BnO2, unexpectedly, all of the most stable BnO2 clusters but B6O2 are linear. Furthermore, in BnO2 clusters, the longer the distance between two O atoms, the more stable the structure. To investigate the relative stability of considered clusters, binding energies per atom, reaction energies, and fragmentation energies are also calculated and discussed.