The electronic structure and the ferromagnetic intermolecular interactions in the crystal of TEMPO radicals

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	The electronic structure and the ferromagnetic intermolecular interactions in the crystal of TEMPO radicals
	L. Zhu; K. L. Yao; Z. L. Liu
	2006
发表期刊	Journal of Magnetism and Magnetic Materials
ISSN	0304-8853
卷号	301 期号:2 页码:301-307
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.
部门归属	huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. huazhong univ sci & technol, state key lab laser technol, wuhan 430074, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;zhu, l (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;wl-z141@163.com
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
URL	查看原文
WOS记录号	WOS:000236683100004
引用统计	被引频次：4[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/34776
专题	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.