Formation of As- and Ge-doped heterofullerenes

Abstract

Radioactive heterofullerenes ${\mathrm{As}}^{*}{\mathrm{C}}_{59},$ ${\mathrm{As}}^{*}{\mathrm{C}}_{69}({\mathrm{As}}^{*}{=}^{71}\mathrm{As},$ ${}^{72}\mathrm{As},$ ${}^{74}\mathrm{As}),$ ${}^{69}{\mathrm{GeC}}_{59},$ and their polymers are detected by using radiochemical and radiochromatographic techniques. This result suggests that a carbon atom in fullerene molecule can easily be substituted with As or Ge by a recoil process following nuclear reactions. Using ab initio molecular-dynamics simulations based on the all-electron mixed-basis approach, we confirmed that the formation of a substitutionally doped heterofullerene with a single As atom is really possible.