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Structure and Bonding in Carbon ClustersC14toC24: Chains, Rings, Bowls, Plates, and Cages
Abstract
Density functional calculations have been performed for many isomers of carbon clusters ${\mathrm{C}}_{n}$ ( $14\ensuremath{\le}n\ensuremath{\le}24$, $n$ even) using both local spin density and gradient-corrected approximations to the exchange-correlation energy. The stable isomers include chains, rings, graphitic (``plate'' and ``bowl''), and cagelike structures, and we observe a fourfold periodicity in several structural classes, not only the monocyclic rings. Stable cages exist for all clusters, and double rings are less stable than the monocyclic rings. Gradient corrections are significant, but quite regular within a given structural type. The bonding trends found should also apply to larger clusters.
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Citations
Cites
Large Molecules in Carbon Vapor
Pitzer, K. S., & Clementi, E. (1959) · Journal of the American Chemical Society · doi:10.1021/ja01526a010 · Cited by 420
Hoffmann, R. (1966) · Tetrahedron · doi:10.1016/0040-4020(66)80020-0 · Cited by 363
Relative stabilities of fullerene, cumulene, and polyacetylene structures for C n : n=18–60
Feyereisen, M., Gutowski, M., Simons, J., & Almlöf, J. (1992) · The Journal of Chemical Physics · doi:10.1063/1.461989 · Cited by 163
Cited by
Electronic excitations: density-functional versus many-body Green’s-function approaches
Onida, G., Reining, L., & Rubio, A. (2002) · Reviews of Modern Physics · doi:10.1103/revmodphys.74.601 · Cited by 4,155
Carbyne from First Principles: Chain of C Atoms, a Nanorod or a Nanorope
Liu, M., Artyukhov, V. I., Lee, H., Xu, F., & Yakobson, B. I. (2013) · ACS Nano · doi:10.1021/nn404177r · Cited by 451
Tahara, K., & Tobe, Y. (2006) · Chemical Reviews · doi:10.1021/cr050556a · Cited by 373
Gao, J., Yip, J., Zhao, J., Yakobson, B. I., & Ding, F. (2011) · Journal of the American Chemical Society · doi:10.1021/ja110927p · Cited by 349
Carbon-atom wires: 1-D systems with tunable properties
Casari, C. S., Tommasini, M., Tykwinski, R. R., & Milani, A. (2016) · Nanoscale · doi:10.1039/c5nr06175j · Cited by 305
Metadata
- Authors
- Jones, R. O., & Seifert, G.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1997-07-21
- Volume
- 79
- Issue
- 3
- Pages
- 443-446
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W1968729465
- Cited by
- 173
- References
- 3
- FWCI
- 6.52
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Structure and Bonding in Carbon ClustersC14toC24: Chains, Rings, Bowls, Plates, and Cages. https://app.cochat.ai/papers/10.1103/physrevlett.79.443
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- Jones, R. O., & Seifert, G. (1997). Structure and Bonding in Carbon ClustersC14toC24: Chains, Rings, Bowls, Plates, and Cages. Physical Review Letters. https://doi.org/10.1103/physrevlett.79.443
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