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

doi:10.1063/1.2049228

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	Two ferromagnetic azido-bridged copper(II) complexes studied by first-principle electronic-structure calculation
	Zhang, YS ; Yao, KL ; Liu, ZL
通讯作者	Zhang, YS(zhangysthinker@hotmail.com)
	2005-09-22
发表期刊	JOURNAL OF CHEMICAL PHYSICS
ISSN	0021-9606
卷号	123 期号:12 页码:5
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.
DOI	10.1063/1.2049228
收录类别	SCI
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000232206500019
出版者	AMER INST PHYSICS
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/83287
通讯作者	Zhang, YS
作者单位	1.Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China 2.Huazhong Univ Sci & Technol, State Key Lab Laser Technol, Wuhan 430074, Peoples R China 3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
推荐引用方式 GB/T 7714	Zhang, YS,Yao, KL,Liu, ZL. Two ferromagnetic azido-bridged copper(II) complexes studied by first-principle electronic-structure calculation[J]. JOURNAL OF CHEMICAL PHYSICS,2005,123(12):5.
APA	Zhang, YS,Yao, KL,&Liu, ZL.(2005).Two ferromagnetic azido-bridged copper(II) complexes studied by first-principle electronic-structure calculation.JOURNAL OF CHEMICAL PHYSICS,123(12),5.
MLA	Zhang, YS,et al."Two ferromagnetic azido-bridged copper(II) complexes studied by first-principle electronic-structure calculation".JOURNAL OF CHEMICAL PHYSICS 123.12(2005):5.