Magnetic ordering, electronic structure, and magnetic anisotropy energy in the high-spin Mn10 single molecule magnet

We report the electronic structure and magnetic ordering of the single molecule magnet [Mn10O4(2,2(')-biphenoxide)(4)Br-12](4-) based on first-principles all-electron density-functional calculations. We find that two of the ten core Mn atoms are coupled antiferromagnetically to the remaining eight, resulting in a ferrimagnetic ground state with total spin S=13. The calculated magnetic anisotropy barrier is found to be 9 K in good agreement with experiment. The presence of the Br anions impacts the electronic structure and therefore the magnetic properties of the ten Mn atoms. However, the electric field due to the negative charges has no significant effect on the magnetic anisotropy