| 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 Author | Zhang, YS(zhangysthinker@hotmail.com) |
| 2005-03-01 | |
| Source Publication | JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
 |
| ISSN | 0304-8853 |
| Volume | 288Pages:331-338 |
| Abstract | 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. |
| Keyword | [{Cu(L)(N-3)(2)}(n)] ferromagnetic azido group |
| DOI | 10.1016/j.jmmm.2004.09.115 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Research Area | Materials Science ; Physics |
| WOS Subject | Materials Science, Multidisciplinary ; Physics, Condensed Matter |
| WOS ID | WOS:000227480800043 |
| Publisher | ELSEVIER SCIENCE BV |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/83054 |
| Corresponding Author | Zhang, YS |
| Affiliation | 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 |
| 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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