The electronic structure and the ferromagnetic intermolecular interactions in the crystal of a diphenyl nitroxide derivative
文献类型：期刊论文
| 作者 | L. Zhu ; K. L. Yao ; Z. L. Liu |
| 刊名 | Philosophical Magazine
 |
| 出版日期 | 2007 |
| 卷号 | 87期号:27页码:4119-4129 |
| 关键词 | organic ferromagnets free-radicals transition magnets model |
| ISSN号 | 1478-6435 |
| 中文摘要 | Based on the generalized gradient approximation, full potential linearized augmented plane-wave calculations have been performed to study the electronic band structure and the ferromagnetic (FM) interactions of the 9,9-dipropyl-9,10dihydroacridin- 10-yloxyl (DPAO) organic radical. The total and partial density of states and the atomic spin magnetic moments are calculated and discussed. It is found that the unpaired electrons in this radical are localized in a molecular orbital constituted primarily of the pi* (NO) orbital, and the main contribution of the spin magnetic moment comes from the NO free radical, with little contributions from other C atoms. The origin of FM interactions is also studied in detail. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34108]  |
| 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 | L. Zhu,K. L. Yao,Z. L. Liu. The electronic structure and the ferromagnetic intermolecular interactions in the crystal of a diphenyl nitroxide derivative[J]. Philosophical Magazine,2007,87(27):4119-4129. |
| APA | L. Zhu,K. L. Yao,&Z. L. Liu.(2007).The electronic structure and the ferromagnetic intermolecular interactions in the crystal of a diphenyl nitroxide derivative.Philosophical Magazine,87(27),4119-4129. |
| MLA | L. Zhu,et al."The electronic structure and the ferromagnetic intermolecular interactions in the crystal of a diphenyl nitroxide derivative".Philosophical Magazine 87.27(2007):4119-4129. |
入库方式： OAI收割
来源：金属研究所
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