File(s) not publicly available
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 TerronesLocal 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 BISSN
1098-0121Publisher
American Physical SocietyExternal DOI
Issue
21Volume
57Page range
133339 - 133342ISBN
0163-1829Department affiliated with
- Chemistry Publications
Full text available
- No
Peer reviewed?
- Yes
Legacy Posted Date
2012-02-06Usage metrics
Categories
No categories selectedKeywords
Licence
Exports
RefWorks
BibTeX
Ref. manager
Endnote
DataCite
NLM
DC