文献类型：期刊文献

英文题名：Structures and magnetism of B_nNi( n=6-12) clusters from density-functional theory

作者：Lei Xue-Ling[1];Zhu Heng-Jiang[1];Ge Gui-Xian[2];Wang Xian-Ming[1];Luo You-Hua[3,4]

机构：[1]Xinjiang Normal Univ, Sch Math Phys & Informat Sci, Urumqi 830054, Peoples R China;[2]Shihezi Univ, Normal Coll, Dept Phys, Shihezi 832003, Peoples R China;[3]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China;[4]Henan Univ, Sch Phys & Elect, Kaifeng 475004, Peoples R China

年份：2008

卷号：57

期号：9

起止页码：5491

外文期刊名：ACTA PHYSICA SINICA

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000259170800024)】；

基金：Project supported by the Xinjiang Normal University Excellent Young Teachers' Foundation, China ( Grant No. XJNU0730) and Xinjiang Normal University Priority Developing Disciplines' Foundation.

语种：英文

外文关键词：BnNi clusters; ground-state structure; magnetism

摘要：Based on the first-principle, all geometric structures of B-n and B-n Ni clusters with n = 6-12 have been optimized by using density functional theory with generalized gradient approximation, the equilibrium geometries for different spin multiplicities and ground-state structures have been determined. The results of B-n clusters are in good agreement with previous conclusions. When the Ni atom is doped in B-n clusters, the ground-state structure of the B-n Ni clusters favor three dimensional, but B-12 Ni cluster has the planar structure. The spin multiplicity of ground-state structures, except for n = 8, obey the 2 and 1 alternate rule. The average atomic binding energies ( E-b second-order energy differences ( Delta(2) E) and the HOMO-LUMO ( gap) of ground-state structures have been calculated and discussed. The results indicated that n = 8 is the magic number of B-n Ni ( n = 6-12) clusters, implying that B-8 Ni cluster possess relatively higher stability. Calculated results on the magnetic moments show that the magnetic moment of B-8 Ni cluster is the biggest (2 mu (B)) , the total magnetic moment and the average magnetic moment of clusters show the odd-even oscillation tendency along with the size increasing, and the magnetic moment is mainly provided by the 3 d orbital of Ni atom.