First principle calculation on the electronic structure of the copper (II)-azido compound {Cu(L)(N-3)(2)}(n) (L = benzylamine)

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	First principle calculation on the electronic structure of the copper (II)-azido compound {Cu(L)(N-3)(2)}(n) (L = benzylamine)
	Y. S. Zhang; Y. L. Yao; Z. L. Liu
	2005
发表期刊	Journal of Magnetism and Magnetic Materials
ISSN	0304-8853
卷号	288 页码:331-338
摘要	Cu2+ ions are alternatively bridged by end-on and asymmetrical end-to-end (EE) azido groups in copper (II)-azido compound [{Cu(L)(N-3)(2)}(n)] (L=benzylamine). The electronic structure of its ferromagnetic ground state has been calculated using the self-consistent full-potential linearized augmented plane wave method based oil the density functional theory. The spin populations have been found to be strongly positive oil the Cu2+ ions, weakly positive on the terminal nitrogen atoms of the azido groups as well as on the nitrogen atoms of the benzylamine, and feeble on the central nitrogen atoms of the azido groups. Based on the spin distribution obtained from calculation, the ferromagnetic coupling through the azido groups has been analyzed as resulting from a spin delocalization from the Cu2+ ions toward the azido groups. But the result also indicates that the spin polarization effect may also take part in the magnetic coupling through the asymmetrical EE azido groups, though its effect is weak. (C) 2004 Elsevier B.V. All rights reserved.
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	[{Cu(l)(N-3)(2)}(n)] Ferromagnetic Azido Group End-to-end Organic Ferromagnets Magnetic-properties Crystal-structure On Azido Antiferromagnetic Interactions Magnetostructural Correlations Nickel(Ii) Complexes Dinuclear Complex Molecular Magnets
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/35245
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. S. Zhang,Y. L. Yao,Z. L. Liu. First principle calculation on the electronic structure of the copper (II)-azido compound {Cu(L)(N-3)(2)}(n) (L = benzylamine)[J]. Journal of Magnetism and Magnetic Materials,2005,288:331-338.
APA	Y. S. Zhang,Y. L. Yao,&Z. L. Liu.(2005).First principle calculation on the electronic structure of the copper (II)-azido compound {Cu(L)(N-3)(2)}(n) (L = benzylamine).Journal of Magnetism and Magnetic Materials,288,331-338.
MLA	Y. S. Zhang,et al."First principle calculation on the electronic structure of the copper (II)-azido compound {Cu(L)(N-3)(2)}(n) (L = benzylamine)".Journal of Magnetism and Magnetic Materials 288(2005):331-338.