Geometry Prediction for Coalescence of Fullerenes

The coalescence model of fullerenes （C₁₁₈, C₁₂₈, C₁₃₈, C₁₇₈）and C₁₂₀ isomers（T_d, D_6d, D_5d, D_2d ）have been designed with the molecular graphics software. After the optimization with molecular mechanics, the energies of the C₁₂₀ isomers have been listed. The dumbbell-shaped C₁₂₀ is not stable yet and the energies of lagger, higher order fullerenes dramatically reduce according to the calculation results. We propose the coalescence structure may be different if the cages remain intact during the photO polymerization. In addition, the growth processes for D_5d C₁₂₀ isomer were also discussed.