First principle calculation on the electronic structure of the copper (II)-azido compound {Cu(L)(N-3)(2)}(n) (L = benzylamine)
文献类型：期刊论文
| 作者 | Y. S. Zhang ; Y. L. Yao ; Z. L. Liu |
| 刊名 | Journal of Magnetism and Magnetic Materials
 |
| 出版日期 | 2005 |
| 卷号 | 288页码:331-338 |
| 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 |
| ISSN号 | 0304-8853 |
| 中文摘要 | 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. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/35245]  |
| 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,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. |
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来源：金属研究所
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