A computational study of the combinatorial addition of oxygen to buckminsterfullerene

All possible isomers of C60Ox have been investigated for x = 1, 2, and 3. The method used is a modified extended Huckel method. There is a single C60O isomer, 8 unique C60O2 isomers, and 47 unique C60O3 isomers. It is found that a single C60O2 isomer is much more stable than the remaining 7 and that 3 C60O3 isomers are more stable than the remaining 44. A qualitative reason for these results is proposed. The results indicate that the three lowest-energy C60O3 isomers should exist in equilibrium at room temperature.