A density-functional theory simulation of the formation of Ni-doped fullerenes by ion implantation

Using self-consistent Kohn–Sham density-functional theory molecular dynamics simulations, we demonstrate the theoretical possibility to synthesize NiC₆₀, the incarfullerene Ni@C₆₀ and the heterofullerene C₅₉Ni in an ion implantation setup. The corresponding formation mechanisms of all three complexes are elucidated as a function of the ion implantation energy and impact location, suggesting possible routes for selectively synthesizing these complexes.