The electronic structure and the ferromagnetic intermolecular interactions in the crystal of a diphenyl nitroxide derivative

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	The electronic structure and the ferromagnetic intermolecular interactions in the crystal of a diphenyl nitroxide derivative
	L. Zhu ; K. L. Yao ; Z. L. Liu
刊名	Philosophical Magazine
	2007
卷号	87 期号:27 页码:4119-4129
关键词	organic ferromagnets free-radicals transition magnets model
ISSN号	1478-6435
中文摘要	Based on the generalized gradient approximation, full potential linearized augmented plane-wave calculations have been performed to study the electronic band structure and the ferromagnetic (FM) interactions of the 9,9-dipropyl-9,10dihydroacridin- 10-yloxyl (DPAO) organic radical. The total and partial density of states and the atomic spin magnetic moments are calculated and discussed. It is found that the unpaired electrons in this radical are localized in a molecular orbital constituted primarily of the pi* (NO) orbital, and the main contribution of the spin magnetic moment comes from the NO free radical, with little contributions from other C atoms. The origin of FM interactions is also studied in detail.
原文出处	://WOS:000248861200004
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/34108]
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	L. Zhu,K. L. Yao,Z. L. Liu. The electronic structure and the ferromagnetic intermolecular interactions in the crystal of a diphenyl nitroxide derivative[J]. Philosophical Magazine,2007,87(27):4119-4129.
APA	L. Zhu,K. L. Yao,&Z. L. Liu.(2007).The electronic structure and the ferromagnetic intermolecular interactions in the crystal of a diphenyl nitroxide derivative.Philosophical Magazine,87(27),4119-4129.
MLA	L. Zhu,et al."The electronic structure and the ferromagnetic intermolecular interactions in the crystal of a diphenyl nitroxide derivative".Philosophical Magazine 87.27(2007):4119-4129.