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-oxy l

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	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-oxy l
	W. D. Zou; Z. L. Liu; K. L. Yao
	2003
发表期刊	Journal of Magnetism and Magnetic Materials
ISSN	0304-8853
卷号	263 期号:3 页码:360-365
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-oxy l 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.
部门归属	huazhong univ sci & technol, dept phys, state key lab laser technol, wuhan 430074, peoples r china. xianning teachers coll, dept phys, xianning 437005, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;zou, wd (reprint author), huazhong univ sci & technol, dept phys mat phys & chem, wuhan 430074, peoples r china
关键词	Ab Initio Method The Organic Magnet Electronic Structure Ferromagnetic Properties Magnetic-properties Nitronyl Nitroxide Radicals Crystal
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/36223
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	W. D. Zou,Z. L. Liu,K. L. Yao. 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-oxy l[J]. Journal of Magnetism and Magnetic Materials,2003,263(3):360-365.
APA	W. D. Zou,Z. L. Liu,&K. L. Yao.(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-oxy l.Journal of Magnetism and Magnetic Materials,263(3),360-365.
MLA	W. D. Zou,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-oxy l".Journal of Magnetism and Magnetic Materials 263.3(2003):360-365.