Two ferromagnetic azido-bridged copper(II) complexes studied by first-principle electronic-structure calculation

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	Two ferromagnetic azido-bridged copper(II) complexes studied by first-principle electronic-structure calculation
	Y. S. Zhang; K. L. Yao; Z. L. Liu
	2005
发表期刊	Journal of Chemical Physics
ISSN	0021-9606
卷号	123 期号:12
摘要	The electronic structures of two ferromagnetic polynuclear copper(II) complexes, derived from end-to-end azido ligand and tridentate (NNN donor) Schiff base ligand, have been studied using the full-potential linearized augmented plane-wave method based on the density-functional theory. They are [Cu(L1)(mu-1,3-N3)](n)(ClO4)(n) (1) and [Cu(L2)(mu-1,3-N3)](n)(ClO4)(n) (2). The result shows that the spin populations in these two complexes are mainly distributed on the equatorial planes of a square pyramidal that surround the copper(II) ions. There are large and positive spin populations on copper(II) ions, small and positive spin populations on the three nitrogen atoms of tridentate Schiff base ligand, and the two terminal nitrogen atoms of asymmetrical end-to-end azido ligand, while weak and negative spin populations on the central nitrogen atoms of asymmetrical end-to-end azido ligand. Ferromagnetic coupling through the asymmetrical azido ligand in these two complexes has been mainly attributed to the spin delocalization, also with weak spin-polarization effect. (c) 2005 American Institute of Physics.
部门归属	huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. huazhong univ sci & technol, state key lab laser technol, wuhan 430074, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;zhang, ys (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;zhangysthinker@hotmail.com
关键词	End-on Azido Crystal-structure Antiferromagnetic Interactions Magnetostructural Correlations Nickel(Ii) Complexes Magnetic-properties Dinuclear Complex Compound Ligand Perchlorate
URL	查看原文
WOS记录号	WOS:000232206500019
引用统计	被引频次：9[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/321006/35241
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. S. Zhang,K. L. Yao,Z. L. Liu. Two ferromagnetic azido-bridged copper(II) complexes studied by first-principle electronic-structure calculation[J]. Journal of Chemical Physics,2005,123(12).
APA	Y. S. Zhang,K. L. Yao,&Z. L. Liu.(2005).Two ferromagnetic azido-bridged copper(II) complexes studied by first-principle electronic-structure calculation.Journal of Chemical Physics,123(12).
MLA	Y. S. Zhang,et al."Two ferromagnetic azido-bridged copper(II) complexes studied by first-principle electronic-structure calculation".Journal of Chemical Physics 123.12(2005).