Formation of Sb- and Te-doped fullerenes by using nuclear recoil and molecular-dynamics simulations

The formation of heavier atoms (Sb,Te)-incorporated fullerenes has been investigated by using radionuclides produced by nuclear reactions. From the trace of radioactivities of ${}^{120}\mathrm{Sb}$ ${(}^{122}\mathrm{Sb})$ or ${}^{121}\mathrm{Te}$ after high-performance liquid chromatography, it was found that the formation of endohedral fullerenes or heterofullerenes in atoms of Sb or Te is possible by a recoil process following the nuclear reactions. To confirm the produced materials, ab initio molecular-dynamics simulations based on an all-electron mixed-basis approach were carried out. We present the possibility of the formation of endohedral fullerenes or substitutional heterofullerenes incorporated with Sb or Te atoms.