Energetics and electronic properties of BN nanocones with pentagonal rings at their apexes |
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Authors: | MP Machado P Piquini R Mota |
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Institution: | (1) Departamento de Fısica, Universidade Federal de Santa Maria, 97105-900 Santa Maria, RS, Brazil, BR |
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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.
Received 14 October 2002 / Received in final form 6 December 2002 Published online 11 February 2003
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ID="a"e-mail: ppiquini@smail.ufsm.br |
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Keywords: | PACS 73 22 -f Electronic structure of nanoscale materials: clusters nanoparticles nanotubes and nanocrystals – 61 46 +w Nanoscale materials: clusters nanoparticles nanotubes and nanocrystals |
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