Abstract
We report results of a survey of the energetics and stability of classical and 1-heptagon nonclassical fullerene clusters in the range of sizes to 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.
- Received 22 January 2001
DOI:https://doi.org/10.1103/PhysRevB.63.193403
©2001 American Physical Society