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Electronic structure and magnetic anisotropy of the [Co_4(hmp)_4(CH_3OH)_4Cl_4] molecule

Tunna Baruah·Mark R. Pederson
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Abstract

Accurate density-functional based calculations have been performed on the Co_4(hmp)_4(CH_3OH)_4Cl_4 molecular magnet where hmp is deprotonated hydroxymethyl pyridine. In addition to the experimentally observed staggered geometry, we identify two isomers, referred to as eclipsed and half-staggered/half-eclipsed, that are reasonably low in energy. Our calculations show that the magnetic anisotropy is strongly dependent on the pyridine-pyridine separation and that the three structures exhibit easy axis, easy plane and triaxial behavior. Other effects such as partial reprotonation of the hmp is considered.

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Tunna Baruah, Mark R. Pederson. 2002-11-12. Electronic structure and magnetic anisotropy of the [Co_4(hmp)_4(CH_3OH)_4Cl_4] molecule. https://doi.org/10.1016/s0009-2614(02)00824-2

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