AB-INITIO STUDY ON FRAGMENTATION OF C-60 INTO C-58 AND C-2

First-principles pseudopotential calculations were carried out to eval uate barrier heights during the process of fragmentation of the perfec t C-60 into the perfect C-58 and the C-2. Three important paths were t aken into account: (i) the perfect C-60 --> a defect C-58 + C-2 --> th e perfect C-58 + C-2 (removal of single-bonded two carbon atoms), (ii) the perfect C-60 --> a defect C-58 + C-2 --> a defect C-58 + C-2 --> the perfect C-58 + C-2 (removal of double-bonded two carbon atoms), an d (iii) the perfect C-60 --> a defect C-60 --> the perfect C-58 + C-2. The third process is energetically favored.