Geometric and Electronic Properties of Metallofullerene Fe@C 60

The generalized gradient approximation (GGA) based on density functional theory (DFT) was used to analyze the structural and electronic properties of Fe@C 60 and C 59 Fe for comparison. Among the six possible optimized geometries of Fe@C 60 , the most favorable endohedral site of Fe atom is under the center of a hexagon ring, i.e. , Fe@C 60 ‐6. The Energy gap ( E g ) of Fe@C 60 ‐6 is smaller than those of C 59 Fe and C 60 , indicating the higher chemical reactivity. The magnetic moment of Fe atom in Fe@C 60 ‐6 is preserved to some extent though there is the hybridization between the Fe atom and C atoms of the cage, in contrast to the completely quenched magnetic moment of the Fe atom in C 59 Fe.