The electronic structure and the ferromagnetic properties of the organic radical 4-methacryloyloxy-2,2,6,6-tetramethyl-1-piperidinyloxyl (MOTMP)
文献类型：期刊论文
| 作者 | K. L. Yao ; L. Zhu ; Z. L. Liu |
| 刊名 | Solid State Communications
 |
| 出版日期 | 2004 |
| 卷号 | 132期号:10页码:657-660 |
| 关键词 | the organic magnet ab initio method electronic structure ferromagnetic properties generalized gradient approximation 1st-principles model |
| ISSN号 | 0038-1098 |
| 中文摘要 | The ab initio method of the full potential linearized augmented-plane-wave has been used to study the electronic band structure and the ferromagnetic (FM) properties of the organic radical MOTMP. The total and the partial density of states and the atomic spin magnetic moments are calculated. The calculation revealed that MOTMP has a stable ferromagnetic ground state and the spin magnetic moment is 1.0 mu(B) per molecule, which is in good agreement with the experimental value. It is found that the unpaired electrons in this compound 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. It is also found that there exists ferromagnetic intermolecular interaction in the compound. (C) 2004 Elsevier Ltd. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/35683]  |
| 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,L. Zhu,Z. L. Liu. The electronic structure and the ferromagnetic properties of the organic radical 4-methacryloyloxy-2,2,6,6-tetramethyl-1-piperidinyloxyl (MOTMP)[J]. Solid State Communications,2004,132(10):657-660. |
| APA | K. L. Yao,L. Zhu,&Z. L. Liu.(2004).The electronic structure and the ferromagnetic properties of the organic radical 4-methacryloyloxy-2,2,6,6-tetramethyl-1-piperidinyloxyl (MOTMP).Solid State Communications,132(10),657-660. |
| MLA | K. L. Yao,et al."The electronic structure and the ferromagnetic properties of the organic radical 4-methacryloyloxy-2,2,6,6-tetramethyl-1-piperidinyloxyl (MOTMP)".Solid State Communications 132.10(2004):657-660. |
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来源：金属研究所
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