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 ⁷⁵Se 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 C₆₀ 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.