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Predicted new low energy forms of carbon
Abstract
We have used a first-principles molecular-dynamics technique to find the relaxed atomic geometries and the corresponding electronic structures of three of the simplest novel forms of three-coordinated solid carbon. We compare the energies of these structures to those of graphite and of the icosahedral fullerene ${\mathrm{C}}_{60}$. All of these forms of carbon contain only one kind of carbon atom. One of these, which we name polybenzene, is found to have a substantially lower energy per atom (0.23 eV) than ${\mathrm{C}}_{60}$, yet contains only 24 atoms per unit cell.
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Citations
Cited by
Georgakilas, V., Perman, J. A., Tucek, J., & Zboril, R. (2015) · Chemical Reviews · doi:10.1021/cr500304f · Cited by 2,147
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Baughman, R. H. (1996) · Synthetic Metals · doi:10.1016/0379-6779(96)80158-5 · Cited by 870
Tight-binding modelling of materials
Goringe, C. M., Bowler, D. R., & Hernández, E. (1997) · Reports on Progress in Physics · doi:10.1088/0034-4885/60/12/001 · Cited by 572
Wide-band-gap Si in open fourfold-coordinated clathrate structures
Adams, G. B., O’Keeffe, M., Demkov, A. A., Sankey, O. F., & Huang, Y.-M. (1994) · Physical Review B · doi:10.1103/physrevb.49.8048 · Cited by 274
Self-citationFarid, B., Heine, V., Engel, G. E., & Robertson, I. J. (1993) · Physical Review B · doi:10.1103/physrevb.48.11602 · Cited by 260
Metadata
- Authors
- O’Keeffe, M., Adams, G. B., & Sankey, O. F.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1992-04-13
- Volume
- 68
- Issue
- 15
- Pages
- 2325-2328
- ISSN
- 0031-9007 (ISSN-L)
- OpenAlex
- W1979489683
- Cited by
- 232
- References
- 0
- FWCI
- 11.65
- Type
- journal article
- Language
- en
- Open access
- closed
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