ISSN:
1434-6079
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
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1140/epjd/e2003-00040-x
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