Magnetism of 1,3,5-trithia-2,4,6-triazapentalenyl (TITA) and bis(hexafluoroacetylacetonato)copper(II) (Cu(hfac)(2))

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	Magnetism of 1,3,5-trithia-2,4,6-triazapentalenyl (TITA) and bis(hexafluoroacetylacetonato)copper(II) (Cu(hfac)(2))
	W. D. Zou; Z. L. Liu; M. H. Wu; K. L. Yao
	2005
发表期刊	Journal of Magnetism and Magnetic Materials
ISSN	0304-8853
卷号	288 页码:320-325
摘要	An accurate full-potential density-functional method is used to study the mechanism of the origin of magnetism and the magnetic interactions in I 3,5-Trithia-2,4,6-triazapentalenyl (TTTA) and Bis(hexafluoroacetylacetonato)copper(I 1) (Cu(hfac)(2)). The results revealed that the spontaneous magnetic moments for the TTTA-Cu(hfac)2 mainly come from Cu and N-1 atoms, and the O-1, O-2, O-3, O-4 and N-2, N-3, S-1, S-2 atoms also contribute to the magnetism. In TTTA-Cu(hfaC)2, there would be ferromagnetic interaction between the Cu(II) ion and the N-1 atom of TTTA(A), and there exists anti ferromagnetic interaction between the intramolecular organic ligands. (C) 2004 Elsevier B.V. All rights reserved.
部门归属	xianning teachers coll, dept phys, xianning 437005, hubei, peoples r china. huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;zou, wd (reprint author), xianning teachers coll, dept phys, xianning 437005, hubei, peoples r china;zouwd2@yahoo.com.cn
关键词	Ab Initio Method Electronic Structum The Magnetic Properties 3-dimensional Structure Complexes Verdazyls Polymers Radicals State
URL	查看原文
WOS记录号	WOS:000227480800041
引用统计	被引频次：5[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/321006/35304
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,M. H. Wu,et al. Magnetism of 1,3,5-trithia-2,4,6-triazapentalenyl (TITA) and bis(hexafluoroacetylacetonato)copper(II) (Cu(hfac)(2))[J]. Journal of Magnetism and Magnetic Materials,2005,288:320-325.
APA	W. D. Zou,Z. L. Liu,M. H. Wu,&K. L. Yao.(2005).Magnetism of 1,3,5-trithia-2,4,6-triazapentalenyl (TITA) and bis(hexafluoroacetylacetonato)copper(II) (Cu(hfac)(2)).Journal of Magnetism and Magnetic Materials,288,320-325.
MLA	W. D. Zou,et al."Magnetism of 1,3,5-trithia-2,4,6-triazapentalenyl (TITA) and bis(hexafluoroacetylacetonato)copper(II) (Cu(hfac)(2))".Journal of Magnetism and Magnetic Materials 288(2005):320-325.