Record high magnetic exchange and magnetization blockade in Ln2@C79N (Ln = Gd(iii) and Dy(iii)) molecules: a theoretical perspective

Abstract

Ab initio and DFT calculations reveal a very strong ferromagnetic exchange of the order of 200 cm⁻¹ in an endohedral radical hetero-metallo-fullerene molecule Gd₂@C₇₉N. Calculations performed on the anisotropic Dy₂@C₇₉N molecule reveal that very strong Dy–radical exchange not only quenches the QTM effects but also immensely enhances the barrier height for magnetization reversal.