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
	K. L. Yao; F. X. Zu; Z. L. Liu; W. D. Zou
	2005
发表期刊	Communications in Theoretical Physics
ISSN	0253-6102
卷号	43 期号:2 页码:349-352
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.
部门归属	huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. huazhong univ sci & technol, state key lab laser technol, wuhan 430074, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;zu, fx (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;zufengxia@sohu.com
关键词	Ferromagnetic Coupling Spin Polarization Superexchange Interaction Crystal-structure Magnetostructural Correlations Complexes Systems Compound Behavior Chain State
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/35181
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	K. L. Yao,F. X. Zu,Z. L. Liu,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	K. L. Yao,F. X. Zu,Z. L. Liu,&W. D. Zou.(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	K. L. Yao,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.