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Magnetic Coupling In Neutral And Charged Cr-2, Mn-2, And Crmn Dimers, N. Desmarais, F. A. Reuse, S. N. Khanna
Magnetic Coupling In Neutral And Charged Cr-2, Mn-2, And Crmn Dimers, N. Desmarais, F. A. Reuse, S. N. Khanna
Physics Publications
Theoreticalab initio studies of neutral, cationic and anionic Cr2, Mn2, and CrMn dimers have been carried out to explore the progression of magnetic coupling with the number of electrons. It is shown that while Cr2 and Cr−2 have antiferromagnetically coupled atomic spins, Cr+2 has a ferromagneticground state closely followed by an antiferromagnetic state. On the other hand, all Mn2 dimers are ferromagnetic, irrespective of the charge. The neutral CrMn is ferrimagnetic while the charged CrMn are antiferromagnetic. In all cases, the charged dimers are found to be more stable than the neutral ones. The results are compared with available …
Theoretical Calculations Of Magnetic Order And Anisotropy Energies In Molecular Magnets, M. R. Pederson, D. V. Porezag, J. Kortus, S. N. Khanna
Theoretical Calculations Of Magnetic Order And Anisotropy Energies In Molecular Magnets, M. R. Pederson, D. V. Porezag, J. Kortus, S. N. Khanna
Physics Publications
We present theoretical electronic structure calculations on the nature of electronic states and the magnetic coupling in the Mn12O12 free cluster and the Mn12O12(RCOO)16(H2O)4 molecular magnetic crystal. The calculations have been performed with the all-electron full-potential NRLMOL code. We find that the free Mn12O12cluster relaxes to an antiferromagneticcluster with no net moment. However, when coordinated by sixteen HCOO ligands and four H2O groups, as it is in the molecular crystal, we find that the ferrimagnetic ordering and geometrical and magnetic structure observed in the experiments is restored. Local Mn moments for the free and ligandated molecular magnets are presented and …