Systematic study of foreign-atom-doped fullerenes by using a nuclear recoil method and their MD simulation

The formation of atom-doped fullerenes has been investigated by using sever al types of radionuclides produced by nuclear reactions. It was found that the endohedral fullerenes (Kr@C-60, Xe@C-60) and their dimers, furthermore, heterofullerenes, such as AsC59, GeC59 and their dimers, are produced by a recoil process following nuclear reactions. Other nuclear reaction product s (Na, Ca, Sc, etc.) may destroy most of the fullerene cage in the same pro cess. Carrying out ab initio molecular-dynamics simulations based on an all -electron mixed-basis approach, we confirmed that the formation of Kr- (or Xe-) atom-doped endohedral fullerenes and of substitutional heterofullerene s doped with an As atom is really possible. The experimental and theoretica l results indicate that the chemical nature of doping atoms is important in the formation of foreign-atom-doped fullerenes. (C) 2000 American Institut e of Physics. [S0021-9606(00)00506-7].