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Quantitative density-functional study of nested fullerenes

Heggie, MI, Terrones, M, Eggen, BR, Jungnickel, G, Jones, R, Latham, CD, Briddon, PR and Terrones, H (1998) Quantitative density-functional study of nested fullerenes Physical Review B: Condensed Matter and Materials Physics, 57 (21). pp. 13339-13342.

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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
Divisions : Surrey research (other units)
Authors :
Heggie, MI
Terrones, M
Eggen, BR
Jungnickel, G
Jones, R
Briddon, PR
Terrones, H
Date : 1 June 1998
DOI : 10.1103/PhysRevB.57.13339
Related URLs :
Depositing User : Symplectic Elements
Date Deposited : 17 May 2017 12:37
Last Modified : 24 Jan 2020 22:33

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