Predictions of the Spin Configuration in Mn-12 Molecular Magnets Made Accurate with the Help of Hubbard U on the Ligand Atoms
Abbreviated Journal Title
J. Phys. Chem. C
DENSITY-FUNCTIONAL THEORY; TRANSITION-METAL DIMERS; ELECTRONIC-STRUCTURE; CHEMICAL-BONDS; MAGNETOSTRUCTURAL DYNAMICS; 2-PHOTON ABSORPTION; REACTION PATHWAYS; LOOP STRUCTURE; DFT; COMPLEXES; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, ; Multidisciplinary
We predict Heisenberg exchange coupling J values between all metal centers for two different Mn-12-based molecular complexes. Both wheels are reported to have the ground spin state of multiplicity IS and weak antiferromagnetic couplings between two identical halves. The correct sign and order of the exchange couplings for all six magnetic interactions are predicted for the first time and are in agreement with experimental observations. Empirical tuning of the Hubbard repulsion term U for both metal and ligand atoms and geometrical optimization of the ground spin state were found to be crucial for accurate prediction of J values in the magnetic wheels.
Journal of Physical Chemistry C
"Predictions of the Spin Configuration in Mn-12 Molecular Magnets Made Accurate with the Help of Hubbard U on the Ligand Atoms" (2014). Faculty Bibliography 2010s. 5342.