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We study the surface interaction of C 60  with superalkali (SA) clusters for SA = FLi 2 , OLi 3  and NLi 4  using a density functional approach and compare it with exohedral LiC 60  complex. The interaction takes place via two or more Li–C bonds and leads to SAC 60  complexes, which are stabilised by electron transfer from SA to C 60  moieties. Thus, SAC 60  complexes can be represented as (SA) + C 60−  having enhanced dipole moment and the energy gap, unlike endohedral SA@C 60  complexes with negligible dipole moment and lower energy gap. These findings suggest that C 60  fullerene can be activated by the surface interaction with SA clusters.

On the surface interaction of C 60 with superalkalis: a computational approach