Se atom incorporation in fullerenes by using nuclear recoil and ab initio molecular dynamics simulation

The formation of Se-atom-incorporated fullerenes has been investigated by using radionuclides produced by nuclear reactions. From the trace of radioactivities of (formula presented) after high-performance liquid chromatography, it was found that the formation of endohedral fullerenes or heterofullerenes 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 found that the insertion of a Se atom into (formula presented) cage is much easier than that of As and Ge atoms. The result indicates that an electron affinity of doping atoms seems to be important in the formation of foreign-atom-doped fullerenes.