First-principles study on ferromagnetic intermolecular interactions of pure organic solid: 2-(5-pyrimidinyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-3-oxoimidazol-1-oxyl
文献类型：期刊论文
| 作者 | Zou, WD; Liu, ZL; Yao, KL |
| 刊名 | JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
 |
| 出版日期 | 2003-07-01 |
| 卷号 | 263期号:3页码:360-365 |
| 关键词 | ab initio method the organic magnet electronic structure ferromagnetic properties |
| ISSN号 | 0304-8853 |
| DOI | 10.1016/S0304-8853(03)00114-8 |
| 通讯作者 | Zou, WD() |
| 英文摘要 | With the help of ab initio method of the full potential linearized augmented-plan-wave, electronic band structure and its ferromagnetic intermolecular interactions for 2-(5-pyrimidinyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-3-oxoimidazol-1-oxyl are studied, where the exchange-correlation effects of electrons are accounted for. The total and partial density of states and atomic spin magnetic moments are calculated and discussed. 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 radicals. It is also found that there exists ferromagnetic intermolecular interaction in the compound. (C) 2003 Elsevier Science B.V. All rights reserved. |
| WOS研究方向 | Materials Science ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000184038400017 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.imr.ac.cn/handle/321006/117520]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Zou, WD |
| 作者单位 | 1.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China 2.Xianning Teachers Coll, Dept Phys, Xianning 437005, Peoples R China 3.Huazhong Univ Sci & Technol, Dept Phys, State Key Lab Laser Technol, Wuhan 430074, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zou, WD,Liu, ZL,Yao, KL. First-principles study on ferromagnetic intermolecular interactions of pure organic solid: 2-(5-pyrimidinyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-3-oxoimidazol-1-oxyl[J]. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,2003,263(3):360-365. |
| APA | Zou, WD,Liu, ZL,&Yao, KL.(2003).First-principles study on ferromagnetic intermolecular interactions of pure organic solid: 2-(5-pyrimidinyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-3-oxoimidazol-1-oxyl.JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,263(3),360-365. |
| MLA | Zou, WD,et al."First-principles study on ferromagnetic intermolecular interactions of pure organic solid: 2-(5-pyrimidinyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-3-oxoimidazol-1-oxyl".JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 263.3(2003):360-365. |
入库方式： OAI收割
来源：金属研究所
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