Rational design of single molecule magnets

Abstract

In this work, computational study of the magnetic anisotropy in series of transition metal complexes when changing the metal ion or the ligands in a controlled way will be presented. In order to achieve this goal, first, it was necessary to correctly determine the spin-ground state of transition metal ions, not straightforward task. We performed detailed density functional based calculations probing the spin-state of these systems using variety of density functional approximations (DFAs). OPBE, SSB-D and S12g emerged to be one of the best DFAs for this task. In a second step, LF-DFT is applied for the calculations of ZFS parameters.