The interaction of thermal and hyperthermal Ni ions with gas-phase C 60 fullerene was investigated at two temperatures with classical molecular dynamics simulations using a recently developed interatomic many-body potential. The interaction between Ni and C 60 is characterized in terms of the Ni–C 60 binding sites, complex formation, and the collision and temperature induced deformation of the C 60 cage structure. The simulations show how ion implantation theoretically allows the synthesis of both endohedral Ni@C 60 and exohe-dral Ni–C 60 metallofullerene complexes.