Mapping of the DFT Spin Configuration Energies of Cr8Cd Molecular Ring onto the Energy Structure of Falicov-Kimball Model

A comprehensive study of electronic and magnetic properties of a recently synthesized nonametalic chromium-based heteronuclear molecule Cr₈CdF₉(O₂C-C(CH₃)₃)₁₈ is presented, using DFT and Falicov-Kimball (FK) model approach. The magnetic moments are calculated and the spin charge density map is discussed. The exchange coupling parameters between transition metals ions are extracted, taking into account all the nonequivalent spin configurations. It is demonstrated that the energies of the spin configurations can be reproduced by the FK model with a set of parameters consistent with that for the parent Cr8 molecule. For molecular ring considered, the ground state corresponds to the antiferromagnetic configuration and the ferromagnetic configuration yields the highest energy.