Two chain complexes of (CH3)(2)NH2 M(N-3)(2)( HCOO) (M=Fe and Co) studied by first-principle electronic-structure calculation

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	Two chain complexes of (CH3)(2)NH2 M(N-3)(2)( HCOO) (M=Fe and Co) studied by first-principle electronic-structure calculation
	K. L. Yao; Z. B. Li; Z. L. Liu
	2008
发表期刊	Journal of Magnetism and Magnetic Materials
ISSN	0304-8853
卷号	320 期号:3-4 页码:222-226
摘要	The electronic structures of two ferromagnetic polynuclear complexes, where the anionic [M(N-3)(2)(HCOO)(-)](n) chains with a 3-fold bridge of two end-on ( EO) azido and one sys-syn formato ligands are isolated by the cations of [(CH3)(2)NH2](+), have been studied using the full-potential linearized augmented plane wave method based on the density functional theory ( DFT). The result shows that spin populations in these two complexes are mainly distributed on the octahedron by four nitrogen atoms and two oxygen atoms of two formats at apical sites that surround the metal ions (M=Fe and Co). There are large and positive spin populations on metal ions, small and positive spin populations on the oxygen and nitrogen atoms of the anionic [M(N-3)(2)(HCOO)(-)](n) chains. Ferromagnetic coupling through the two EO-azido bridges in these two complexes has been mainly attributed to the spin delocalization, also with weak spin polarization effect. (C) 2007 Elsevier B.V. All rights reserved.
部门归属	[yao, k. l.; li, z. b.; liu, z. l.] huazhong univ sci & technol, dept phys, state key lab laser technol, wuhan 430074, peoples r china. [yao, k. l.] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;li, zb (reprint author), huazhong univ sci & technol, dept phys, state key lab laser technol, wuhan 430074, peoples r china;zongbaoli1982@gmail.com
关键词	Dft Electronic Structure Ferromagnetic Properties Ferromagnetic Interaction Weak Ferromagnetism Magnetic-properties Azido Copper(Ii) Compound Behavior Ligand
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33285
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	K. L. Yao,Z. B. Li,Z. L. Liu. Two chain complexes of (CH3)(2)NH2 M(N-3)(2)( HCOO) (M=Fe and Co) studied by first-principle electronic-structure calculation[J]. Journal of Magnetism and Magnetic Materials,2008,320(3-4):222-226.
APA	K. L. Yao,Z. B. Li,&Z. L. Liu.(2008).Two chain complexes of (CH3)(2)NH2 M(N-3)(2)( HCOO) (M=Fe and Co) studied by first-principle electronic-structure calculation.Journal of Magnetism and Magnetic Materials,320(3-4),222-226.
MLA	K. L. Yao,et al."Two chain complexes of (CH3)(2)NH2 M(N-3)(2)( HCOO) (M=Fe and Co) studied by first-principle electronic-structure calculation".Journal of Magnetism and Magnetic Materials 320.3-4(2008):222-226.