The ferromagnetic copper (II)-azido compound Cu(L)(2)(N-3)(2) (n) L=4-(dimethylamino)pyridine studied by first-principle calculation

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	The ferromagnetic copper (II)-azido compound Cu(L)(2)(N-3)(2) (n) L=4-(dimethylamino)pyridine studied by first-principle calculation
	Y. S. Zhang ; K. L. Yao ; Z. L. Liu
刊名	Physica B-Condensed Matter
	2005
卷号	358 期号:1-4 页码:216-223
关键词	[Cu(L)(2)(N-3)(2)](n) azido group spin delocalization end-to-end magnetostructural correlations magnetic-properties molecular magnets crystal-structure on azido antiferromagnetic interactions nickel(ii) complexes dinuclear complex bridges
ISSN号	0921-4526
中文摘要	Cu2+ ions are doubly bridged by asymmetrical end-to-end (EE) azido groups in copper (II)-azido compound [Cu(L)(2)(N-3)(2)](n) [L = 4-(dimethylamino)pyridine]. The electronic structure of its ferromagnetic ground state has been calculated using the self-consistent full-potential linearized augmented plane wave method (FP_LAPW) based on the density functional theory (DFT). The result shows that spin distribution and ferromagnetic coupling in the title compound are dominated by the spin delocalization effect from Cu2+ ions toward the azido groups, but weak spin polarization effects also contribute to the magnetic coupling through the asymmetrical EE azido groups. (c) 2005 Elsevier B.V. All rights reserved.
原文出处	://WOS:000228603800029
公开日期	2012-04-14
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/35244]
专题	金属研究所_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. The ferromagnetic copper (II)-azido compound Cu(L)(2)(N-3)(2) (n) L=4-(dimethylamino)pyridine studied by first-principle calculation[J]. Physica B-Condensed Matter,2005,358(1-4):216-223.
APA	Y. S. Zhang,K. L. Yao,&Z. L. Liu.(2005).The ferromagnetic copper (II)-azido compound Cu(L)(2)(N-3)(2) (n) L=4-(dimethylamino)pyridine studied by first-principle calculation.Physica B-Condensed Matter,358(1-4),216-223.
MLA	Y. S. Zhang,et al."The ferromagnetic copper (II)-azido compound Cu(L)(2)(N-3)(2) (n) L=4-(dimethylamino)pyridine studied by first-principle calculation".Physica B-Condensed Matter 358.1-4(2005):216-223.