Quantitive density-functional study of nested fullerenes

Heggie, M I, Terrones, M, Eggen, B R, Jungnickel, G, Jones, R, Latham, C D, Briddon, P R and Terrones, H (1998) Quantitive density-functional study of nested fullerenes. Physical Review B, 57 (21). 133339 - 133342. ISSN 1098-0121

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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.

Item Type: Article
Schools and Departments: School of Life Sciences > Chemistry
Depositing User: Malcolm Heggie
Date Deposited: 06 Feb 2012 20:57
Last Modified: 30 Nov 2012 17:09
URI: http://sro.sussex.ac.uk/id/eprint/28862
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