Strong ferromagnetic coupling of { Cu(Hpht)(N-3) center dot H2O}(n) with simultaneous end-on azido and carboxylato bridges: A first principle study
文献类型：期刊论文
| 作者 | K. L. Yao ; F. X. Zu ; Z. L. Liu ; W. D. Zou |
| 刊名 | Communications in Theoretical Physics
 |
| 出版日期 | 2005 |
| 卷号 | 43期号:2页码:349-352 |
| 关键词 | ferromagnetic coupling spin polarization superexchange interaction crystal-structure magnetostructural correlations complexes systems compound behavior chain state |
| ISSN号 | 0253-6102 |
| 中文摘要 | The compound {[Cu(Hpht)(N-3)]-H2O}(n) (Hpht = hydrogen phthalate) is formed by chains of copper atoms bridged simultaneously by syn-syn carboxylato and end-on azido bridges. Taking into account the large Cu-O(1)-C(7) bond angle of the single carboxylato bridge (131degrees), or the large Cu-N(11)-Cu bond angle of the azido bridge (111.9degrees), a moderately intrachain antiferromagnetic behavior should be expected for the compound. This paper is devoted to examining the apparently anomalous intrachain ferromagnetic behavior of {[Cu(Hpht)(N-3)].H2O}(n), using first principles within the full potential linearized augmented plane wave (FP-LAPW) method. The total energy, the density of states (DOS), and the spin distributions are obtained. The atomic spin distribution has been analyzed as resulting from the interplay of electron delocalization and spin polarization. The DOS reveals a surprisingly strong exchange interaction between the d type orbitals of the copper and the pi molecular orbitals of the two ligands. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/35181]  |
| 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 | K. L. Yao,F. X. Zu,Z. L. Liu,et al. Strong ferromagnetic coupling of { Cu(Hpht)(N-3) center dot H2O}(n) with simultaneous end-on azido and carboxylato bridges: A first principle study[J]. Communications in Theoretical Physics,2005,43(2):349-352. |
| APA | K. L. Yao,F. X. Zu,Z. L. Liu,&W. D. Zou.(2005).Strong ferromagnetic coupling of { Cu(Hpht)(N-3) center dot H2O}(n) with simultaneous end-on azido and carboxylato bridges: A first principle study.Communications in Theoretical Physics,43(2),349-352. |
| MLA | K. L. Yao,et al."Strong ferromagnetic coupling of { Cu(Hpht)(N-3) center dot H2O}(n) with simultaneous end-on azido and carboxylato bridges: A first principle study".Communications in Theoretical Physics 43.2(2005):349-352. |
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来源：金属研究所
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