Structural, electronic and magnetic properties of Fen@C60 and Fen@C80 (n=2-7) endohedral metallofullerene nano-cages: First principles study

► Encapsulated Fen clusters inside C80 cage are energetically favorable while Fen@C60 nano-cages are not. ► Encapsulation does not significantly change the enclosed cluster structure. ► Total magnetic moment of the larger clusters reduces due to a stronger Fe-C hybridization.