Two ferromagnetic azido-bridged copper(II) complexes studied by first-principle electronic-structure calculation
文献类型：期刊论文
| 作者 | Y. S. Zhang ; K. L. Yao ; Z. L. Liu |
| 刊名 | Journal of Chemical Physics
 |
| 出版日期 | 2005 |
| 卷号 | 123期号:12 |
| 关键词 | end-on azido crystal-structure antiferromagnetic interactions magnetostructural correlations nickel(ii) complexes magnetic-properties dinuclear complex compound ligand perchlorate |
| ISSN号 | 0021-9606 |
| 中文摘要 | The electronic structures of two ferromagnetic polynuclear copper(II) complexes, derived from end-to-end azido ligand and tridentate (NNN donor) Schiff base ligand, have been studied using the full-potential linearized augmented plane-wave method based on the density-functional theory. They are [Cu(L1)(mu-1,3-N3)](n)(ClO4)(n) (1) and [Cu(L2)(mu-1,3-N3)](n)(ClO4)(n) (2). The result shows that the spin populations in these two complexes are mainly distributed on the equatorial planes of a square pyramidal that surround the copper(II) ions. There are large and positive spin populations on copper(II) ions, small and positive spin populations on the three nitrogen atoms of tridentate Schiff base ligand, and the two terminal nitrogen atoms of asymmetrical end-to-end azido ligand, while weak and negative spin populations on the central nitrogen atoms of asymmetrical end-to-end azido ligand. Ferromagnetic coupling through the asymmetrical azido ligand in these two complexes has been mainly attributed to the spin delocalization, also with weak spin-polarization effect. (c) 2005 American Institute of Physics. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/35241]  |
| 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. Two ferromagnetic azido-bridged copper(II) complexes studied by first-principle electronic-structure calculation[J]. Journal of Chemical Physics,2005,123(12). |
| APA | Y. S. Zhang,K. L. Yao,&Z. L. Liu.(2005).Two ferromagnetic azido-bridged copper(II) complexes studied by first-principle electronic-structure calculation.Journal of Chemical Physics,123(12). |
| MLA | Y. S. Zhang,et al."Two ferromagnetic azido-bridged copper(II) complexes studied by first-principle electronic-structure calculation".Journal of Chemical Physics 123.12(2005). |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。