Strong ferromagnetic coupling of {[Cu(Hpht)(N-3)]center dot H2O}(n) with simultaneous end-on azido and carboxylato bridges: A first principle study

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	Strong ferromagnetic coupling of {[Cu(Hpht)(N-3)]center dot H2O}(n) with simultaneous end-on azido and carboxylato bridges: A first principle study
	Yao, KL ; Zu, FX ; Liu, ZL ; Zou, WD
刊名	COMMUNICATIONS IN THEORETICAL PHYSICS
	2005-02-15
卷号	43 期号:2 页码:349-352
关键词	ferromagnetic coupling spin polarization superexchange interaction
ISSN号	0253-6102
通讯作者	Zu, FX()
英文摘要	The compound {[Cu(Hpht)(N-3)]-H2O}(n) (Hpht = hydrogen phthalate) is formed by chains of copper atoms bridged simultaneously by syn-syn carboxylato and end-on azido bridges. Taking into account the large Cu-O(1)-C(7) bond angle of the single carboxylato bridge (131degrees), or the large Cu-N(11)-Cu bond angle of the azido bridge (111.9degrees), a moderately intrachain antiferromagnetic behavior should be expected for the compound. This paper is devoted to examining the apparently anomalous intrachain ferromagnetic behavior of {[Cu(Hpht)(N-3)].H2O}(n), using first principles within the full potential linearized augmented plane wave (FP-LAPW) method. The total energy, the density of states (DOS), and the spin distributions are obtained. The atomic spin distribution has been analyzed as resulting from the interplay of electron delocalization and spin polarization. The DOS reveals a surprisingly strong exchange interaction between the d type orbitals of the copper and the pi molecular orbitals of the two ligands.
WOS研究方向	Physics
语种	英语
出版者	INT ACADEMIC PUBL
WOS记录号	WOS:000227424300030
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/84335]
专题	金属研究所_中国科学院金属研究所
通讯作者	Zu, FX
作者单位	1.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China 2.Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China 3.Huazhong Univ Sci & Technol, State Key Lab Laser Technol, Wuhan 430074, Peoples R China
推荐引用方式 GB/T 7714	Yao, KL,Zu, FX,Liu, ZL,et al. Strong ferromagnetic coupling of {[Cu(Hpht)(N-3)]center dot H2O}(n) with simultaneous end-on azido and carboxylato bridges: A first principle study[J]. COMMUNICATIONS IN THEORETICAL PHYSICS,2005,43(2):349-352.
APA	Yao, KL,Zu, FX,Liu, ZL,&Zou, WD.(2005).Strong ferromagnetic coupling of {[Cu(Hpht)(N-3)]center dot H2O}(n) with simultaneous end-on azido and carboxylato bridges: A first principle study.COMMUNICATIONS IN THEORETICAL PHYSICS,43(2),349-352.
MLA	Yao, KL,et al."Strong ferromagnetic coupling of {[Cu(Hpht)(N-3)]center dot H2O}(n) with simultaneous end-on azido and carboxylato bridges: A first principle study".COMMUNICATIONS IN THEORETICAL PHYSICS 43.2(2005):349-352.