First principles study of small cobalt clusters encapsulated in C60 and C82 spherical nanocages

Abstract Structural, electronic and magnetic properties of the small Con clusters (n = 2–7) endohedrally doped in C60 (Ih) and C82 (C2v) fullerenes were investigated using ab initio calculations based on the density functional theory. It is found that the encapsulated Con clusters inside C60 and C82 cages are energetically favorable except for Co7@C60. The encapsulation does not change significantly the structure of the enclosed clusters, but the magnetic moment of the clusters reduces due to a stronger Co–C hybridization for the larger clusters.