Density functional study of tetrahedral manganese clusters

We have applied the ab initio density functional theory (DFT) based on generalized spin orbital (GSO) for tetrahedral manganese clusters with a noncollinear spin structure. It was found that three-dimensional (3D) spin states become clearly ground-states by all of GSO-localized spin density approximation, GSO-generalized gradient approximation, and GSO-hybrid methods for tetrahedral Mn(II)4O4. These results are consistent with the experimental results.

The spin structures of tetrahedral Mn4 clusters are investigated by ab initio DFT computations based on generalised spin orbitals. For oxo-bridged Mn4, the three dimensional spin structure is found to be most stable, which is qualitatively agree with the experimentally reported effective exchange integral values o`f (C12H14N3OMn(II))42H2O.Figure optionsDownload as PowerPoint slide