Radiochemical challenges in the study 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 high performance liquid chromatography (HPLC), it was found that formation of endohedral fullerenes (or heterofullerene) with 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 by inserting a foreign atom with a suitably high kinetic energy into C-60, 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 Li, Be, N, O, Na, S, Cl, K, V, Cu, As, Se, Sb, Te, Kr, Xe.