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Title: Ab initio study of small graphitic cones with triangle, square, and pentagon apex
Authors: Compernolle, Steven ×
Kiran, B
Chibotaru, Liviu
Nguyen, Minh Tho
Ceulemans, Arnout #
Issue Date: 1-Aug-2004
Publisher: American Institute of Physics
Series Title: Journal of Chemical Physics vol:121 issue:5 pages:2326-2336
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.
URI: 
ISSN: 0021-9606
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
Occupational, Environmental and Insurance Medicine (-)
× corresponding author
# (joint) last author

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