文献类型：期刊文献

英文题名：Structural, electronic, and magnetic properties of M Bn (M=Cr,Mn,Fe,Co,Ni, n&le7) clusters

作者：Liu, Xia[1]; Zhao, Gao-Feng[1]; Guo, Ling-Ju[1]; Jing, Qun[1]; Luo, You-Hua[1,2]

机构：[1] Institute of Theoretical Physics, School of Physics and Electronics, Henan University, Kaifeng 475004, China; [2] Department of Physics, East China University of Science and Technology, Shanghai 200237, China

年份：2007

卷号：75

期号：6

外文期刊名：Physical Review A - Atomic, Molecular, and Optical Physics

收录：EI(收录号：20072710694316)

语种：英文

外文关键词：Computational geometry - Density functional theory - Doping (additives) - Electronic properties - Magnetic properties - Transition metals

摘要：We have investigated the stability, electronic, and magnetic properties of transition-metal-doped M Bn clusters (M=Cr,Mn,Fe,Co,Ni, n&le7) using first-principles density functional theory with generalized gradient approximation. The equilibrium structures of M Bn (n&le5) clusters can be obtained by directly adding M atoms to the Bn clusters, while for n=6, hexagon or near-hexagon geometries with a boron atom at the center ring are regarded as the ground-state structures. n=7 marks the onset of three-dimensional geometries for M Bn clusters. According to the second-order energy differences, gaps between the highest occupied molecular orbital and lowest unoccupied molecular orbital and vertical ionization potentials, we can conclude that Cr B4, Cr B7, Mn B3, Fe B3, Fe B5, Fe B7, and Co B7 possess relatively higher stabilities. The relative orientation between the magnetic moments of the M atom and those of its neighboring B atoms mainly exhibits an antiferromagnetic alignment for Cr Bn, Mn Bn, and Fe Bn, while it mainly shows a ferromagnetic alignment for Co Bn and Ni Bn clusters. ? 2007 The American Physical Society.