Theoretical study of the electronic properties and exchange coupling in a Ni-4 cubane like single-molecule magnet
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2006-10-01Metadata
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Venegas Yazigi, Diego
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Theoretical study of the electronic properties and exchange coupling in a Ni-4 cubane like single-molecule magnet
Abstract
Density functional theory (DFT) calculations on the tetranuclear Ni(II) complex [Ni-4(C5H11O3)(4) (CH3CN)(4)](NO3)(4)center dot 1.33NaNO(3), have been made in order to explain the exchange magnetic phenomenon. Two ferromagnetic exchange coupling constants were found (J(1) = +13.27 cm(-1) and J(2) = + 12.86 cm(-1)) and these values are close to each other and consistent with the structural parameters of the complex.
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PHYSICA B-CONDENSED MATTER Volume: 384 Issue: 1-2 Pages: 123-125 Published: OCT 1 2006
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