文献类型：期刊文献

英文题名：Theoretical prediction of structural and magnetic properties of small rhenium boride clusters Re_mB_n (m=1-3, n=1-3m)

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

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

年份：2008

卷号：403

期号：23-24

起止页码：4323

外文期刊名：PHYSICA B-CONDENSED MATTER

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000261910300033)】；

基金：This work is financially supported partly by the National Natural Science Foundation of China (Grant no. 10174086) and the Foundation for the research starting of East China University of Science and Technology (Grant no. YK0142109).

语种：英文

外文关键词：Density functional theory; Structural properties; Magnetic properties; Small rhenium boride clusters

摘要：For the small rhenium boride clusters, we carried out detailed calculations based on density-functional theory. The results indicate that the ratio of boron to rhenium with 2:1 and 4:3 possess higher stability among considered RemBn (m = 1-3, n = 1-3m) clusters, which the ratio with 2:1 was also found in the corresponding bulk phase. In addition, we also investigated the magnetic moment of RemBn clusters. The results show that the magnetic moment of Re2B6 cluster is as high as 4 mu(B). Furthermore, the origin of the magnetic moment is analyzed and discussed. (C) 2008 Elsevier B.V. All rights reserved.