The magnetic behavior and electronic structure of manganese (II)-azido complex Mn(L)(2)(N3)(2) (n) studied by first-principle calculation

Physics Letters A, 2006, 359(3): 227-233.

The magnetic behavior and electronic structure of manganese (II)-azido complex Mn(L)(2)(N3)(2) (n) studied by first-principle calculation

Keywords： [Mn(L)(2)(N3)(n)];azido group;end-on azido;copper(ii) dinuclear complex;crystal-structure;antiferromagnetic interactions;magnetostructural correlations;ferromagnetic interaction;nickel(ii) complexes;compound;ligand;perchlorate

Manganese (II)-azido complex [Mn(L)(2)(N3)(2)](n) (L=4-cyanopyridine) has been studied with the self-consistent full-potential linearized augmented plane wave method (FP-LAPW) based on the density functional theory (DFT). Spin distributions in ferromagnetic and antiferromagnetic states of it have been obtained by the calculation. The result shows that magnetic coupling through azido groups should be attributed to the spin delocalization effect. (c) 2006 Elsevier B.V. All rights reserved.

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The magnetic behavior and electronic structure of manganese (II)-azido complex Mn(L)(2)(N3)(2) (n) studied by first-principle calculation

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