文献类型：期刊文献

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

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]; Jing, Qun[1]; Yang, Zeng-Qiang[1]; Luo, You-Hua[2,3]

机构：[1] Department of Physics, Normal College, Shihezi University, Xinjiang 832003, China; [2] School of Science, East China University of Science and Technology, Shanghai 200237, China; [3] Institute for Theoretical Physics, Henan University, Kaifeng 475001, China

年份：2009

卷号：26

期号：8

起止页码：98

中文期刊名：Chinese Physics Letters

外文期刊名：Chinese Physics Letters

收录：CSTPCD;;EI(收录号：20220711665810);Scopus;CSCD:【CSCD2011_2012】；

语种：英文

外文关键词：Magnesia - Magnetic moments - Density functional theory - Atoms - Electronic properties - Iron

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 amnities 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.
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. ? 2009 Chinese Physical Society and IOP Publishing Ltd.