Acquiring a record barrier height for magnetization reversal in lanthanide encapsulated fullerene molecules using DFT and ab initio calculations.

Ab initio calculations performed on a series of lanthanide encapsulated fullerenes reveal {DyOSc}@C82 to be one of the best host-guest pairs to offer a barrier height exceeding 1400 cm-1. The high-symmetry environment preserved inside the cage quenches the QTM effects up to third-excited states leading to very larger barrier heights and this opens up a new possibility of obtaining attractive SMMs based on lanthanide based endohedral metallo-fullerenes (EMFs).