| 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 | |
| Zou, WD; Liu, ZL; Yao, KL | |
| Corresponding Author | Zou, WD() |
| 2003-07-01 | |
| Source Publication | JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
 |
| ISSN | 0304-8853 |
| Volume | 263Issue:3Pages:360-365 |
| Abstract | 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. |
| Keyword | ab initio method the organic magnet electronic structure ferromagnetic properties |
| DOI | 10.1016/S0304-8853(03)00114-8 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Research Area | Materials Science ; Physics |
| WOS Subject | Materials Science, Multidisciplinary ; Physics, Condensed Matter |
| WOS ID | WOS:000184038400017 |
| Publisher | ELSEVIER SCIENCE BV |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/117521 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Zou, WD |
| Affiliation | 1.Huazhong Univ Sci & Technol, Dept Phys, State Key Lab Laser Technol, Wuhan 430074, Peoples R China 2.Xianning Teachers Coll, Dept Phys, Xianning 437005, Peoples R China 3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China |
| Recommended Citation 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. |
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