Abstract
Despite a huge amount of experimental and theoretical investigations of fullerene synthesis the mechanism of their formation remains an unresolved mystery. Recent studies have revealed a new efficient mechanism of fullerene formation from polycylic polyyne rings. Although this fact alone cannot explain 20% and more abundance of C 60 in condensing carbon, this conversion from polycyclic clusters to fullerenes is of great interest. We present here a detailed study of kinetics for such a conversion. With the help of an empirical interatomic potential we examined isomerization pathways and performed thermodynamic calculations at each step of isomerization, thus evaluating the rate and efficiency of polycyclic conversion. The results are in qualitative agreement with experimental data.
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