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

IMR OpenIR

	The electronic structure and the ferromagnetic intermolecular interactions in the crystal of a diphenyl nitroxide derivative
	L. Zhu; K. L. Yao; Z. L. Liu
	2007
发表期刊	Philosophical Magazine
ISSN	1478-6435
卷号	87 期号:27 页码:4119-4129
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.
部门归属	huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china. nanjing univ, state key lab coordinat chem, nanjing 210093, peoples r china.;zhu, l (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;wl-zl41@163.com
关键词	Organic Ferromagnets Free-radicals Transition Magnets Model
URL	查看原文
WOS记录号	WOS:000248861200004
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/34108
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 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.