Phys. Rev. B 57, 13339–13342 (1998)Quantitative density-functional study of nested fullerenesReceived 3 December 1997; published in the issue dated 1 June 1998 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 C840 molecules and indicate that these quasispherical C840 molecules should be semiconducting with a very small gap. © 1998 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.57.13339
DOI:
10.1103/PhysRevB.57.13339
PACS:
71.20.Tx, 71.15.Mb
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