文献类型：期刊文献

英文题名：Unique Magnetic Moment and Electronic Properties for Fe(MgO)_n(n=1-8) Clusters: First-Principles Calculations

作者：Ge Gui-Xian[1,2];Jing Qun[1,2];Yang Zeng-Qiang[1,2];Luo You-Hua[3,4]

机构：[1]Shihezi Univ, Normal Coll, Key Lab Ecophys, Xinjiang 832003, Peoples R China;[2]Shihezi Univ, Normal Coll, Dept Phys, Xinjiang 832003, Peoples R China;[3]E China Univ Sci & Technol, Sch Sci, Shanghai 200237, Peoples R China;[4]Henan Univ, Inst Theoret Phys, Kaifeng 475001, Peoples R China

年份：2009

卷号：26

期号：8

外文期刊名：CHINESE PHYSICS LETTERS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000268662800026)】；

基金：Start-up Foundation for High Level Talents of Shihezi University under Grant No RCZX200747.

语种：英文

摘要：The geometries and electronic properties of Fe(MgO)(n) are systematically investigated by the density functional theory. The results show that the doped Fe atom is prone to bond with the O atom, and Fe almost does not disturb the frame of (MgO)(n). The second-order energy difference, the fragmentation energies and the electron affinities show that Fe(MgO)(4) and Fe(MgO)(6) possess relatively higher stabilities. The HOMO-LUMO gaps of Fe(MgO)(n). decrease obviously as compared with (MgO)(n). Almost equal unpaired electrons of the 3d state of the Fe atom in Fe(MgO)(n) result in a nearly equal magnetic moment of Fe(MgO)(n).