Electronic structure and ferromagnetic properties of organic-inorganic hybrid compound [Cu(mu-cbdca)(H2O)](n)
文献类型：期刊论文
| 作者 | Li Zong-Bao1; Yao Kai-Lun2,3; Liu Zu-Li2 |
| 刊名 | ACTA PHYSICO-CHIMICA SINICA
 |
| 出版日期 | 2008-09-01 |
| 卷号 | 24期号:9页码:1681-1684 |
| 关键词 | density functional theory electronic structure FP LAPW |
| ISSN号 | 1000-6818 |
| DOI | 10.3866/PKU.WHXB20080926 |
| 通讯作者 | Li Zong-Bao(zongbaoli1982@gmail.com) |
| 英文摘要 | The electronic structure and magnetic properties of the moleculer-based magnet [Cu(mu-cbdca)(H2O)](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)(H2O)](n) were calculated. The calculations revealed that the compound [Cu(mu-cbdca)(H2O)](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. |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000259521300026 |
| 出版者 | PEKING UNIV PRESS |
| 源URL | [http://ir.imr.ac.cn/handle/321006/93778]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Li Zong-Bao |
| 作者单位 | 1.Tongren Univ, Dept Phys, Tongren 554300, Guizhou Prov, Peoples R China 2.Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China 3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li Zong-Bao,Yao Kai-Lun,Liu Zu-Li. Electronic structure and ferromagnetic properties of organic-inorganic hybrid compound [Cu(mu-cbdca)(H2O)](n)[J]. ACTA PHYSICO-CHIMICA SINICA,2008,24(9):1681-1684. |
| APA | Li Zong-Bao,Yao Kai-Lun,&Liu Zu-Li.(2008).Electronic structure and ferromagnetic properties of organic-inorganic hybrid compound [Cu(mu-cbdca)(H2O)](n).ACTA PHYSICO-CHIMICA SINICA,24(9),1681-1684. |
| MLA | Li Zong-Bao,et al."Electronic structure and ferromagnetic properties of organic-inorganic hybrid compound [Cu(mu-cbdca)(H2O)](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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