Unique Magnetic Moment and Electronic Properties for Fe(MgO)n(n=1-8) Clusters: First-Principles Calculations
GE Gui-Xian1, JING Qun1, YANG Zeng-Qiang1, LUO You-Hua2,3
1Key Laboratory of Ecophysics and Department of Physics, Normal College, Shihezi University, Xinjiang 8320032School of Science, East China University of Science and Technology, Shanghai 2002373Institute for Theoretical Physics, Henan University, Kaifeng 475001
Unique Magnetic Moment and Electronic Properties for Fe(MgO)n(n=1-8) Clusters: First-Principles Calculations
GE Gui-Xian1, JING Qun1, YANG Zeng-Qiang1, LUO You-Hua2,3
1Key Laboratory of Ecophysics and Department of Physics, Normal College, Shihezi University, Xinjiang 8320032School of Science, East China University of Science and Technology, Shanghai 2002373Institute for Theoretical Physics, Henan University, Kaifeng 475001
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.
Abstract：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.
GE Gui-Xian;JING Qun;YANG Zeng-Qiang;LUO You-Hua;. Unique Magnetic Moment and Electronic Properties for Fe(MgO)n(n=1-8) Clusters: First-Principles Calculations[J]. 中国物理快报, 2009, 26(8): 83101-083101.
GE Gui-Xian, JING Qun, YANG Zeng-Qiang, LUO You-Hua,. Unique Magnetic Moment and Electronic Properties for Fe(MgO)n(n=1-8) Clusters: First-Principles Calculations. Chin. Phys. Lett., 2009, 26(8): 83101-083101.
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2009, Vol. 26 
