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Quantitive density-functional study of nested fullerenes

journal contribution
posted on 2023-06-08, 08:20 authored by M I Heggie, M Terrones, B R Eggen, G Jungnickel, R Jones, C D Latham, P R Briddon, H Terrones
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.

History

Publication status

  • Published

Journal

Physical Review B

ISSN

1098-0121

Publisher

American Physical Society

Issue

21

Volume

57

Page range

133339 - 133342

ISBN

0163-1829

Department affiliated with

  • Chemistry Publications

Full text available

  • No

Peer reviewed?

  • Yes

Legacy Posted Date

2012-02-06

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