Theoretical insights into the magnetostructural correlations in Mn3-based single-molecule magnets.

@article{Atanasov2011TheoreticalII,
  title={Theoretical insights into the magnetostructural correlations in Mn3-based single-molecule magnets.},
  author={Mihail Atanasov and Bernard Delley and Frank Neese and Philip L. W. Tregenna-Piggott and Marc V. Sigrist},
  journal={Inorganic chemistry},
  year={2011},
  volume={50 6},
  pages={
          2112-24
        }
}
Density functional theory (DFT) and the valence bond configuration interaction (VBCI) model have been applied to the oximato-based Mn(III)(3)O single-molecule magnets (SMMs), allowing one to correlate the Mn(III)-Mn(III) exchange coupling energy (J) with the bridging geometry in terms of two structural angles: the Mn-O-N-Mn torsion angle (γ) and the Mn(3) out-of-plane shift of O (angle δθ). Using DFT, a two-dimensional (γ, δθ) energy surface of J is derived and shown to yield essentially good… CONTINUE READING
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