Abstract
The magnetic ground state structure of the metallofullerene Ce@C82 is confirmed by the density functional calculations. The results show that the Ce atom is located inside the C82 cage with site at the C2 symmetry axis. The effective magnetic moment of Ce@C82 is increased relative to the value of a free Ce3+ ion. The reason is that there is hybridization between unoccupied Ce-4f states and carbon-π states, which result in a general ferromagnetic coupling of the Ce-4f spin with the remaining unpaired spin in the hybridized molecular orbital.
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