Formation of Sb- and Te-doped fullerenes by using nuclear recoil and molecular-dynamics simulations - art. no. 125402

The formation of heavier atoms (Sb,Te)-incorporated fullerenes has been inv estigated by using radionuclides produced by nuclear reactions. From the tr ace of radioactivities of Sb-120 (Sb-122) or Te-121 after highperformance l iquid chromatography, it was found that the formation of endohedral fullere nes or heterofullerenes in atoms of Sb or Te is possible by a recoil proces s following the nuclear reactions. To confirm the produced materials, ab in itio molecular-dynamics simulations based on an all-electron mixed-basis ap proach were carried out. We present the possibility of the formation of end ohedral fullerenes or substitutional heterofullerenes incorporated with Sb or Te atoms.