Abstract
Local density-functional total-energy calculations reveal a model for quasispherical nested fullerenes that corresponds to a local minimum on the carbon energy surface and involves a change in ring statistics. The model scales well with fullerene size, is consistent with a recent sputtering mechanism for their formation, and simulated high-resolution TEM images coincide with experimental observations. The calculations yield interlayer energies in the 11–15 meV/atom range for two molecules and indicate that these quasispherical molecules should be semiconducting with a very small gap.
- Received 3 December 1997
DOI:https://doi.org/10.1103/PhysRevB.57.13339
©1998 American Physical Society