Se-Atom Incorporation in Fullerene and the MD Simulation(II. Radiochemistry)

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The formation of Se atom-incorporated fullerenes has been investigated by using radionuclides produced by nuclear reactions. From the trace of radioactivities of ^<75>Se after High Performance Liquid Chromatography (HPLC), 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 Se atom into C_<60> cage is much easier than that of As and Ge atoms.
東北大学の論文