Simulations of diamond nucleation in carbon fullerene cores

Abstract

Recent experiments have shown that heavy ion or electron irradiation induces the nucleation of diamond crystallites inside concentric nested carbon fullerenes, i.e., bucky onions. This suggests that the fullerene acts as a nanoscopic pressure shell. In this paper we study the formation of tetrahedrally bonded carbon inside a prototype icosahedral two-shell fullerene by means of atomic-scale computer simulations. After the simulated irradiation, we can identify regions in which almost all carbon atoms become ${\mathrm{sp}}^3$ bonded. Additionally, we observe a counteracting tendency for the carbon atoms to form shell-like substructures. To shift the balance between these two processes towards diamond nucleation strongly nonequilibrium conditions are required.