Electronic structure and ferromagnetic properties of organic-inorganic hybrid compound [Cu(mu-cbdca)(H2O)](n)

doi:10.3866/PKU.WHXB20080926

CORC > 金属研究所 > 中国科学院金属研究所

	Electronic structure and ferromagnetic properties of organic-inorganic hybrid compound [Cu(mu-cbdca)(H2O)](n)
	Li Zong-Bao 1; Yao Kai-Lun 2,3; Liu Zu-Li 2
刊名	ACTA PHYSICO-CHIMICA SINICA
	2008-09-01
卷号	24 期号:9 页码:1681-1684
关键词	density functional theory electronic structure FP LAPW
ISSN号	1000-6818
DOI	10.3866/PKU.WHXB20080926
通讯作者	Li Zong-Bao(zongbaoli1982@gmail.com)
英文摘要	The electronic structure and magnetic properties of the moleculer-based magnet [Cu(mu-cbdca)(H2O)](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)(H2O)](n) were calculated. The calculations revealed that the compound [Cu(mu-cbdca)(H2O)](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.
WOS研究方向	Chemistry
语种	英语
出版者	PEKING UNIV PRESS
WOS记录号	WOS:000259521300026
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/93778]
专题	金属研究所_中国科学院金属研究所
通讯作者	Li Zong-Bao
作者单位	1.Tongren Univ, Dept Phys, Tongren 554300, Guizhou Prov, Peoples R China 2.Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China 3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
推荐引用方式 GB/T 7714	Li Zong-Bao,Yao Kai-Lun,Liu Zu-Li. Electronic structure and ferromagnetic properties of organic-inorganic hybrid compound [Cu(mu-cbdca)(H2O)](n)[J]. ACTA PHYSICO-CHIMICA SINICA,2008,24(9):1681-1684.
APA	Li Zong-Bao,Yao Kai-Lun,&Liu Zu-Li.(2008).Electronic structure and ferromagnetic properties of organic-inorganic hybrid compound [Cu(mu-cbdca)(H2O)](n).ACTA PHYSICO-CHIMICA SINICA,24(9),1681-1684.
MLA	Li Zong-Bao,et al."Electronic structure and ferromagnetic properties of organic-inorganic hybrid compound [Cu(mu-cbdca)(H2O)](n)".ACTA PHYSICO-CHIMICA SINICA 24.9(2008):1681-1684.