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Quantitive density-functional study of nested fullerenes

By M I Heggie, M Terrones, B R Eggen, G Jungnickel, R Jones, C D Latham, P R Briddon and H Terrones

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 C840 molecules and indicate that these quasispherical C840 molecules should be semiconducting with a very small gap

Publisher: American Physical Society
Year: 1998
OAI identifier: oai:sro.sussex.ac.uk:28862
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