QUANTITATIVE DENSITY-FUNCTIONAL STUDY OF NESTED FULLERENES

Local density-functional total-energy calculations reveal a model for quasispherical nested fullerenes that corresponds to a local minimum o n 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-resoluti on TEM images coincide with experimental observations. The calculation s yield interlayer energies in the 11-15 meV/atom range for two C-840 molecules and indicate that these quasispherical C-840 molecules shoul d be semiconducting with a very small gap.