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Compernolle S, Kiran B, Chibotaru LF, et al. Ab initio study of small graphitic cones with triangle, square, and pentagon apex. J Chem Phys. 2004;121(5):2326-36doi: 10.1063/1.1757440.
Compernolle, S., Kiran, B., Chibotaru, L. F., Nguyen, M. T., & Ceulemans, A. (2004). Ab initio study of small graphitic cones with triangle, square, and pentagon apex. The Journal of chemical physics, 121(5), 2326-36. https://doi.org/10.1063/1.1757440
Compernolle, Steven, et al. "Ab initio study of small graphitic cones with triangle, square, and pentagon apex." The Journal of chemical physics vol. 121,5 (2004): 2326-36. doi: https://doi.org/10.1063/1.1757440
Compernolle S, Kiran B, Chibotaru LF, Nguyen MT, Ceulemans A. Ab initio study of small graphitic cones with triangle, square, and pentagon apex. J Chem Phys. 2004 Aug 01;121(5):2326-36. doi: 10.1063/1.1757440. PMID: 15260787.
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J Chem Phys. 2004 Aug 01;121(5):2326-36. doi: 10.1063/1.1757440.

Ab initio study of small graphitic cones with triangle, square, and pentagon apex.

The Journal of chemical physics

Steven Compernolle, B Kiran, L F Chibotaru, M T Nguyen, Arnout Ceulemans

Affiliations

  1. Department of Chemistry, University of Leuven, Celestijnenlaan 200F, B-3001, Belgium. [email protected]

PMID: 15260787 DOI: 10.1063/1.1757440

Abstract

Accurate geometries of carbon nanocones of different sizes with a triangle, square or pentagon at the apex have been determined for the first time using a quantum chemical optimization method. The structure close to the apex is distorted from an ideal conical surface. The charging effect of the central defect is quite different from that predicted by tight-binding calculations. The symmetry behavior of the frontier orbitals and the size of the highest occupied molecular orbital-lowest unoccupied molecular orbital gap versus cone type and size is explained. The density of states quickly converges towards that of graphite when the size of the cone increases. In comparison to previous results in the literature it is found that the local densities of states of cones, that are locally different but belong to the same topo-combinatoric class, share common features.

(c) 2004 American Institute of Physics.

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