Fullerene growth and the role of nonclassical isomers -: art. no. 193403

We report results of a survey of the energetics and stability of classical and I-heptagon nonclassical fullerene clusters in the range of sizes C-30 to C-70, using both total-energy tight-binding and first-principles density functional theory methods. We conclude from this survey that 1-heptagon isomers of high stability exist at every nuclearity, and that these nonclassical isomers play an important part in the growth mechanism of fullerenes.