%0 Journal Article
%T Unique Magnetic Moment and Electronic Properties for Fe(MgO)n(n=1-8) Clusters: First-Principles Calculations<br>
%A GE Gui-Xian
%A JING Qun
%A YANG Zeng-Qiang
%A LUO You-Hua
%A <br>
%J 中国物理快报
%D 2009
%I 
%X 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.
%K 31
%K 15
%K A-
%K 36
%K 40
%K Cg<br>
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=E27DA92E19FE279A273627875A70D74D&aid=86960725952275FB67E545C99AB1318E&yid=DE12191FBD62783C&vid=96C778EE049EE47D&iid=5D311CA918CA9A03&journal_id=0256-307X&journal_name=中国物理快报&referenced_num=0&reference_num=0