“…Unlike the encapsulated N and noble gas atoms [44][45][46][47] and metallic atoms like Be, Ca, Li, Y, La, and Sc [23,[48][49][50][51], which all occupy the center or slightly positioned off-center of the fullerene, the absolute minimum corresponding to the lowest total energy has been found for Ce interacting directly with the six-folded ring of the fullerene, as indicated in panel (b) of Figure 6. It is also noted that during the optimization process, the Ce atom that was initially placed elsewhere inside the cage migrates to the six-membered ring.…”