https://doi.org/10.1140/epjd/e2003-00040-x
Energetics and electronic properties of BN nanocones with pentagonal rings at their apexes
Departamento de Física, Universidade Federal de Santa Maria,
97105-900 Santa Maria, RS, Brazil
Corresponding author: a ppiquini@smail.ufsm.br
Received:
14
October
2002
Revised:
6
December
2002
Published online:
11
February
2003
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.
PACS: 73.22.-f – Electronic structure of nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals / 61.46.+w – Nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2003
