Abstract
AbstractThe generalized gradient approximation (GGA) based on density functional theory (DFT) was used to analyze the structural and electronic properties of Fe@C60 and C59Fe for comparison. Among the six possible optimized geometries of Fe@C60, the most favorable endohedral site of Fe atom is under the center of a hexagon ring, i.e., Fe@C60‐6. The Energy gap (Eg) of Fe@C60‐6 is smaller than those of C59Fe and C60, indicating the higher chemical reactivity. The magnetic moment of Fe atom in Fe@C60‐6 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 C59Fe.
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