Radiochemical approaches for formation of endohedral fullerenes and MD simulation

The formation of atom-doped fullerenes has been investigated by using several types of radionuclides produced by nuclear reactions. From the trace of the radioactivities after a high performance liquid chromatography, it was found that formation of endohedral fullerenes (or heterofullerenes) of small atoms (Be, Li), noble-gas atoms (Kr, Xe) and 4B–6B elements (Ge, As, Se, Sb, Te, etc.) is possible by a recoil process following the nuclear reaction. In order to show the possibility of creating endohedral fullerenes with a suitably high kinetic energy of foreign atoms, we have carried out large-scale ab initio molecular dynamics simulations on the basis of the all-electron mixed-basis approach with atomic orbitals and plane waves for several atoms.