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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
Corresponding AuthorZhang, YS(zhangysthinker@hotmail.com)
2005-03-01
Source PublicationJOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
ISSN0304-8853
Volume288Pages:331-338
AbstractCu2+ 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.
Keyword[{Cu(L)(N-3)(2)}(n)] ferromagnetic azido group
DOI10.1016/j.jmmm.2004.09.115
Indexed BySCI
Language英语
WOS Research AreaMaterials Science ; Physics
WOS SubjectMaterials Science, Multidisciplinary ; Physics, Condensed Matter
WOS IDWOS:000227480800043
PublisherELSEVIER SCIENCE BV
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/83054
Corresponding AuthorZhang, YS
Affiliation1.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
Recommended Citation
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.
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