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

doi:10.1016/j.jmmm.2004.09.115

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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)
	Zhang, YS ; Yao, YL ; Liu, ZL
通讯作者	Zhang, YS(zhangysthinker@hotmail.com)
	2005-03-01
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.
关键词	[{Cu(L)(N-3)(2)}(n)] ferromagnetic azido group
DOI	10.1016/j.jmmm.2004.09.115
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:000227480800043
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：6[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/321006/83058
专题	中国科学院金属研究所
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, YL,Liu, ZL. 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	Zhang, YS,Yao, YL,&Liu, ZL.(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	Zhang, YS,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.