Abstract
A theoretical density functional study of the magnetostructural correlations in a family of triangular [Mn(3)O](7+) systems is presented. Our calculations show that to obtain a good [Mn(3)O](7+) system with strong Mn-Mn ferromagnetic interactions and a large negative D value, we can first decrease tau formed by the two planes of Mn(1)NO(2-) and Mn(2)OO(2-) through changing the orientations of the terminal ligands involving mu-NO exchange pathways (this operation will weaken the Mn-Mn ferromagnetic interactions) to obtain a large negative D value, and then increase tau through distorting Mn-N-O-Mn angles and/or enlarge d (the deviation of the mu(3)-O(2-) ion from the [Mn(III)(3)] plane) to enhance the Mn-Mn ferromagnetic interactions.
Published Version
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