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Electronic structure and magnetic anisotropy of the [Co 4(hmp) 4(CH 3OH) 4Cl 4] molecule by Baruah, Tunna; Pederson, Mark R. is a scholarly article available to read on EtoBox.

What is Electronic structure and magnetic anisotropy of the [Co 4(hmp) 4(CH 3OH) 4Cl 4] molecule about?

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.

Author

Baruah, Tunna; Pederson, Mark R.

Published

2002

Language

EN