C60 as a chemical Faraday cage for three ferromagnetic Fe atoms

Based on calculations using density functional theory, we show that C60 can act as a chemical Faraday cage in which a highly magnetic metal cluster with a high chemical reactivity can be encapsulated. As an example, we find that C60 can encapsulate a Fe3 cluster, while it is much less likely to encapsulate a Fe2 cluster. Spin multiplicity (=9) of the Fe3@C60 is very high, being comparable to that (=11) of a free Fe3 cluster. Geometrically, the triangular plane of the cluster is perpendicular to a S6 axis of the fullerene.