Formation of Foreign-Atom-Doped Fullerenes
The formation of atom-doped fullerenes was investigated using several types of radionuclides produced by nuclear reactions. It was found that formation of endohedral fullerenes (Kr@C60, Xe@C60 and their dimers) and heterofullerenes (AsC59, GeC59 and their dimers) can occur by a recoil process following the nuclear reactions, while other elements (Na, Ca, Sc, etc.) may destroy most of the fullerene cage. Carrying out ab initio molecular dynamics (MD) simulations based on an all-electron mixed-basis approach, we confirmed that the formation of Xe- or Kratom-doped endohedral fullerenes and of substitutional heterofullerenes doped with an As atom is a genuine possibility. Experimental and theoretical results seem to indicate that the chemical nature of doping atoms is important in the formation of foreign-atom-doped fullerenes.
KeywordsDoping Atom Elution Curve Initial Kinetic Energy Fullerene Cage Steep Descent
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