The electronic structure and the ferromagnetic intermolecular interactions in the crystal of TEMPO radicals
文献类型：期刊论文
| 作者 | L. Zhu ; K. L. Yao ; Z. L. Liu |
| 刊名 | Journal of Magnetism and Magnetic Materials
 |
| 出版日期 | 2006 |
| 卷号 | 301期号:2页码:301-307 |
| 关键词 | DFT 4-benzylideneamino-2 the organic magnet 2 electronic structure 6 ferromagnetic properties 6-tetramethylpiperidin-1-oxyl coupled organic ferromagnets 1st-principles model |
| ISSN号 | 0304-8853 |
| 中文摘要 | Based on the generalized gradient approximation, full potential linearized augmented plane wave (FP-LAPW) calculations have been performed to study the electronic band structure and the intermolecular ferromagnetic (FM) interactions for the two TEMPO radicals 4-Benzylideneamino-2,2,6,6-tetramethylpiperidin-1-oxyl (1) and 4-(2-naphtylmethyleneamino)-2,2,6,6-tetramethylpiperidin-1-oxyl (2). The total and the partial density of states and the atomic spin magnetic moments are calculated and discussed. The calculation revealed that the two TEMPO radicals have the intermolecular FM interactions, and the spontaneous magnetic moment is 1.0 mu(B) per molecule of each crystal, which is in good agreement with the experimental value. It is found that the unpaired electrons in these compounds are localized in a molecular orbital constituted primarily of pi* (NO) orbital, and the main contribution of the spin magnetic moment comes from the NO-free radical. The origin of FM is also studied in detail. (c) 2005 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34776]  |
| 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 TEMPO radicals[J]. Journal of Magnetism and Magnetic Materials,2006,301(2):301-307. |
| APA | L. Zhu,K. L. Yao,&Z. L. Liu.(2006).The electronic structure and the ferromagnetic intermolecular interactions in the crystal of TEMPO radicals.Journal of Magnetism and Magnetic Materials,301(2),301-307. |
| MLA | L. Zhu,et al."The electronic structure and the ferromagnetic intermolecular interactions in the crystal of TEMPO radicals".Journal of Magnetism and Magnetic Materials 301.2(2006):301-307. |
入库方式： OAI收割
来源：金属研究所
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