Structure of carbon caps and formation of fullerenes Original Research Article

Based on an assumption that carbon caps involving hexagons and pentagons may be the intermediates in fullerene and buckytube formation processes, a theoretical study was performed on a model for the structures and closure of carbon caps. The results suggest that the carbon caps with six isolated pentagons seem to be more stable, and either couple to produce fullerenes or grow to form cylindrical buckytubes by adding small carbon species to the dangling bonds. Using this model, various large isomeric fullerenes could be constructed by coupling two carbon caps with six isolated pentagons. The preferential formation of some specific isomers of fullerenes C76 and C84 was also predicted, in good agreement with previous experimental observations.