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 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 ${\mathrm{C}}_{840}$ molecules and indicate that these quasispherical ${\mathrm{C}}_{840}$ molecules should be semiconducting with a very small gap.