Using self-consistent Kohn–Sham density-functional theory molecular dynamics simula-tions, we demonstrate the theoretical possibility to synthesize NiC 60 , the incarfullerene Ni@C 60 and the heterofullerene C 59 Ni in an ion implantation setup. The corresponding for-mation mechanisms of all three complexes are elucidated as a function of the ion implan-tation energy and impact location, suggesting possible routes for selectively synthesizing these complexes.