Electronic structure and ferromagnetic properties of organic-inorganic hybrid compound Cu(mu-cbdca)(H(2)O) (n)

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	Electronic structure and ferromagnetic properties of organic-inorganic hybrid compound Cu(mu-cbdca)(H(2)O) (n)
	Z. B. Li; K. L. Yao; Z. L. Liu
	2008
发表期刊	Acta Physico-Chimica Sinica
ISSN	1000-6818
卷号	24 期号:9 页码:1681-1684
摘要	The electronic structure and magnetic properties of the moleculer-based magnet [Cu(mu-cbdca)(H(2)O)](n) (cbdca=cyclobutanedicarboxylate) compound with copper ions as the metallic magnetic center were studied using the FP_LAPW(first-principle full-potential linearized augmented plane wave) method of first-principles, based on density functional theory (DFT) with generalized gradient approximation (GGA) method and local spin density approximation (LSDA) method. The total energies of the ferromagnetic, antiferromagnetic. and non-magnetic phases of organic-inorganic metal phosphonoacetate [Cu(mu-cbdca)(H(2)O)](n) were calculated. The calculations revealed that the compound [Cu(mu-cbdca)(H(2)O)](n) had a stable metal-ferromagnetic ground state, which was in agreement with the experimental result. There were large and positive spin populations on copper (II) ions, small and positive populations on the oxygen and carbon atoms of the bidentate ligand, which connected to the copper ions.
部门归属	[li zong-bao] tongren univ, dept phys, tongren 554300, guizhou prov, peoples r china. [yao kai-lun; liu zu-li] huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. [yao kai-lun] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;li, zb (reprint author), tongren univ, dept phys, tongren 554300, guizhou prov, peoples r china;zongbaoli1982@gmail.com
关键词	Density Functional Theory Electronic Structure Fp Lapw Molecular Magnets Azido Copper(Ii) Complexes Carboxylate Nickel(Ii) Bridges System Ligand
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32913
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Z. B. Li,K. L. Yao,Z. L. Liu. Electronic structure and ferromagnetic properties of organic-inorganic hybrid compound Cu(mu-cbdca)(H(2)O) (n)[J]. Acta Physico-Chimica Sinica,2008,24(9):1681-1684.
APA	Z. B. Li,K. L. Yao,&Z. L. Liu.(2008).Electronic structure and ferromagnetic properties of organic-inorganic hybrid compound Cu(mu-cbdca)(H(2)O) (n).Acta Physico-Chimica Sinica,24(9),1681-1684.
MLA	Z. B. Li,et al."Electronic structure and ferromagnetic properties of organic-inorganic hybrid compound Cu(mu-cbdca)(H(2)O) (n)".Acta Physico-Chimica Sinica 24.9(2008):1681-1684.