Published in
Elsevier, Physica B: Condensed Matter, 1-2(384), p. 123-125
DOI: 10.1016/j.physb.2006.05.169
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Theoretical study of the electronic properties and exchange coupling in a Ni4 cubane like single-molecule magnet
Journal article published in 2006 by
Diego Venegas-Yazigi 
,
Joan Cano,
Eliseo Ruiz ,
Santiago Alvarez
,
Joan Cano,
Eliseo Ruiz ,
Santiago Alvarez
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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.