The first stacking-step in the kinetic-ring stacking mechanism of small fullerene growth

Density functional calculations were performed to examine the first stacking-step through a circumscribe/stacking procedure for the fullerene growth mechanism. According to our previous studies of small fullerene growth by AM1 method, three different stacking routes of C6 are considered. Basing on the analysis of the deformation energies and free energies, it is found that C6 stacks with C12 ring is the most feasible path, compared to the other two routes, i.e., C6 stacks with C13 and C14.