Electronic structure and ferromagnetic properties of organic-inorganic hybrid compound Cu(mu-cbdca)(H(2)O) (n)
文献类型：期刊论文
| 作者 | Z. B. Li ; K. L. Yao ; Z. L. Liu |
| 刊名 | Acta Physico-Chimica Sinica
 |
| 出版日期 | 2008 |
| 卷号 | 24期号:9页码:1681-1684 |
| 关键词 | density functional theory electronic structure FP LAPW molecular magnets azido copper(ii) complexes carboxylate nickel(ii) bridges system ligand |
| ISSN号 | 1000-6818 |
| 中文摘要 | The electronic structure and magnetic properties of the moleculer-based magnet [Cu(mu-cbdca)(H(2)O)](n) (cbdca=cyclobutanedicarboxylate) compound with copper ions as the metallic magnetic center were studied using the FP_LAPW(first-principle full-potential linearized augmented plane wave) method of first-principles, based on density functional theory (DFT) with generalized gradient approximation (GGA) method and local spin density approximation (LSDA) method. The total energies of the ferromagnetic, antiferromagnetic. and non-magnetic phases of organic-inorganic metal phosphonoacetate [Cu(mu-cbdca)(H(2)O)](n) were calculated. The calculations revealed that the compound [Cu(mu-cbdca)(H(2)O)](n) had a stable metal-ferromagnetic ground state, which was in agreement with the experimental result. There were large and positive spin populations on copper (II) ions, small and positive populations on the oxygen and carbon atoms of the bidentate ligand, which connected to the copper ions. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32913]  |
| 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 | Z. B. Li,K. L. Yao,Z. L. Liu. Electronic structure and ferromagnetic properties of organic-inorganic hybrid compound Cu(mu-cbdca)(H(2)O) (n)[J]. Acta Physico-Chimica Sinica,2008,24(9):1681-1684. |
| APA | Z. B. Li,K. L. Yao,&Z. L. Liu.(2008).Electronic structure and ferromagnetic properties of organic-inorganic hybrid compound Cu(mu-cbdca)(H(2)O) (n).Acta Physico-Chimica Sinica,24(9),1681-1684. |
| MLA | Z. B. Li,et al."Electronic structure and ferromagnetic properties of organic-inorganic hybrid compound Cu(mu-cbdca)(H(2)O) (n)".Acta Physico-Chimica Sinica 24.9(2008):1681-1684. |
入库方式： OAI收割
来源：金属研究所
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