Neutron diffraction and theoretical DFT studies of two dimensional molecular-based magnet [K.sub.2][[Mn[([H.sub.2]O).sub.2].sub.3][[Mo[(CN).sub.7]].sub.2].6[H.sub.2]O

Theoretical Density Functional Theory calculations and neuron diffraction studies were used to investigate the exchange mechanisms and magnetic structure in the 2D cyano-bridged molecule based magnet [K.sub.2][[Mn[([H.sub.2]O).sub.2].sub.3][[Mo[(CN).sub.7]].sub.2].6[H.sub.2]O. Studies reveal the predominance of the spin polarization mechanism in the Mo-C-N-Mn sequence and the antiferromagnetic nature of the interaction is due to the overlap between the magnetic orbits relative to Mn and Mo in the cyano bridging region.