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

doi:10.1016/j.jmmm.2007.05.034

IMR OpenIR

	Two chain complexes of [(CH3)(2)NH2] [M(N-3)(2)( HCOO)] (M=Fe and Co) studied by first-principle electronic-structure calculation
	Yao, K. L.1,2; Li, Z. B.1; Liu, Z. L.1
通讯作者	Li, Z. B.(zongbaoli1982@gmail.com)
	2008-02-01
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.
关键词	DFT electronic structure ferromagnetic properties
DOI	10.1016/j.jmmm.2007.05.034
收录类别	SCI
语种	英语
WOS研究方向	Materials Science ; Physics
WOS类目	Materials Science, Multidisciplinary ; Physics, Condensed Matter
WOS记录号	WOS:000251549100024
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：2[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/93300
专题	中国科学院金属研究所
通讯作者	Li, Z. B.
作者单位	1.Huazhong Univ Sci & Technol, Dept Phys, State Key Lab Laser Technol, Wuhan 430074, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
推荐引用方式 GB/T 7714	Yao, K. L.,Li, Z. B.,Liu, Z. L.. 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	Yao, K. L.,Li, Z. B.,&Liu, Z. L..(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	Yao, K. L.,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.