Rules for Understanding and Designing Novel Molecule-Based Rare-Earth Magnetic Compounds

Results of SDFT calculations were used to construct and check features of a generally applicable qualitative approach to understanding magnetic coupling in rare-earth-rich compounds. Using fragments based on structures of metal-rich lanthanide compounds, we have investigated molecular and low-dimensional extended structures, including Gd 3 I 6 (OPH 3 ) 12 , Gd 6 I 12 Co(OPH 3 ) 6 , and Gd 2 Cl 3 . Open-d-shell clusters facilitate strong ferromagnetic coupling whereas in the closed-d-shell systems prefer antiferromagnetic coupling. The f-d exchange interaction, mediated by spin polarization of both filled and partially-filled metal-metal bonding orbitals, was described for the model system Gd 3 I 6 (OPH 3 ) 12n+ using basic perturbation methods. This method has been successful for predicting the magnetic ground state for models of Gd[Gd 6 I 12 Fe] and Gd 2 Cl 3 .

Rules for Understanding and Designing Novel Molecule-Based Rare-Earth Magnetic Compounds Conference Paper