Abstract:
The geometric structures, energetics and electronic properties of the recently discovered BN nanocones are investigated using first-principles calculations based on the density-functional theory. We have proposed one particular structure for BN nanocones associated with the 240° disclination, derived by the extraction of four 60° segments, presenting as characteristic four pentagons at the apex and termination in two atoms. The cones are simulated by three clusters containing 58 B plus N atoms and additional 12 H atoms to saturate the dangling bonds at the edge. The most stable configuration is obtained when the two terminating atoms are one B and one N. For the cases where the two terminating atoms are of the same kind, the tip with B atoms is determined to have lower binding energy than with N atoms. The local densities of states of these BN nanocones are investigated and sharp states are found in the regions close (below and above) to the Fermi energy.
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Received 14 October 2002 / Received in final form 6 December 2002 Published online 11 February 2003
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Machado, M., Piquini, P. & Mota, R. Energetics and electronic properties of BN nanocones with pentagonal rings at their apexes. Eur. Phys. J. D 23, 91–93 (2003). https://doi.org/10.1140/epjd/e2003-00040-x
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DOI: https://doi.org/10.1140/epjd/e2003-00040-x