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Theoretical Study on the Structures and magnetic Properties of Metal String Complexes Containing Rigid Equatorial Ligands [Ni3(L)4(NCS)2] (L = dzp-, mpmpa-, mppda-, mptpa-)

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Chinese Journal of Structural Chemistry 2017年第7期36卷 1077-1085页

作者：班颖陈蓉李波许旋徐志广 School of Chemistry & Environment South China Normal University Guangzhou 510006 China Key Laboratory of Materialsfor Energy Conversion and Storage of Guangzhou Guangzhou 510006 China Key Laboratory of Theoretical Chemistry of Environment Ministry of Education Guangzhou 510006 China

Density functional theory at the BP86 level was used to investigate the influence of equatorial ligands on the Ni–Ni interactions and magnetic coupling properties of metal string complexes [Ni3（L）4（NCS）2] （L represents the rigid equatorial ligands; L = dzp- （1）, mpmpa- （2）, mppda- （3）, mptpa- （4））. The following conclusions can be drawn. （1） With increasing the radius of the connecting atom in the cental ring in equatorial ligands, the two pyridine rings bend down, resulting in the decreasing distance between the two pyridine-nitrogen atoms and the Ni–Ni distance. Therefore, the strength order of the Ni–Ni interaction is 4 〉 2 〉 3 〉 1. The Ni–Ni interactions in 2 and 4 are stronger than those in Ni3（dpa）4（NCS）2 containing no-rigid equatorial ligands. （2） The calculated -Jab is 4 〉 2 〉 3 〉 1. There are two types of magnetic exchange pathways in these complexes： the σ-type pathway through the Ni36＋ chains and the δ-type pathway through the equatorial ligands. The magnetic coupling through the metals is the dominant part. Hence, the magnetic coupling strength increases with increasing the Ni–Ni interaction. Modifying the radius of the connecting atom may be one of the means to fine tuning of magnetic coupling strength of this kind of metal string complexes.

关键词： metal string complex rigid equatorial ligands density functional theory magnetic coupling constant

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CALCULATION OF THE EXCHANGE INTERACTION constant BETWEEN RARE-EARTH AND TRANSITION METAL SUBLATTICESIN R_2Fe_(17_x)Al_x(R=Tb, Gd AND Dy)COMPOUNDS

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Acta Metallurgica Sinica(English Letters) 2002年第4期15卷 401-404页

作者： Y.M.Hao,C.X.Cui,Y.Gao,W.P.Zhao and J.S.MengDepartment of Physics, Tianjin Normal University, Tianjin 300074, China School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China Manuscript received 11 September 2001 in Department of Physics Tianjin Normal University Tianjin 300074 China School of Materials Science and Engineering Hebei University of Technology Tianjin 300130 China

An approximate calculation of the exchange interaction constant J_(RT)between the rare-earth sublattice and the transition metal sublattice in R_2Fe_(17-x)Al_x (R= Tb,Gd, and Dy) compounds is given by the molecular-field model and the results of neutron *** calculated values, -J_(R,T)/k, for Dy_2Fe_(17-x)Al_x (x=5, 6, 7 and 8), Tb_2Fe_(10)Al_7,Gd_2Fe_(17-x)Al_x (x=7, 8) compounds are 8.62K, 8.64K, 9.52K, 10.34K and 10.66K, 10.65K, and 9.85K,respectively, they are in agreement with the experimental values, -J_(R,T)/k, of Dy_2Fe_(17-x)Al_x(x=5, 6, 7 and 8), Tb_2Fe_(10)Al_7 and Gd_2Fe_(17-x)Al_x (x=7, 8) compounds, which are 8.77K, 9.25K,10.1K, 10.9K and 10.35K, 10.1K, and 10.3K, respectively. The origins of the difference between thecalculated and the experimental results are discussed.

关键词： neutron diffraction magnetic coupling constant molecular-field model two-sublattice model

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