First-principles study of structural and electronic properties of BxNyCz nanocones.

Abstract

We have studied, through first-principles calculations, the stability and electronic properties of carbon-boron nitride nanocones (B(x)N(y)C(z)) with disclination angles equal to 60 degrees and 120 degrees. It is shown that the formation energy depends strongly on the number of C-C and B-N bonds at the cones, while the disclination angles play a secondary role when determining the structure's stability. In addition, we have investigated the electronic structure of these nanocones and it was found that their energy gaps vary from approximately 0 to 0.64 eV, depending strongly on the distribution of B, C, and N atoms at the cone, independently of the disclination angle.

DOI: 10.1088/0957-4484/20/11/115709

Cite this paper

@article{Azevedo2009FirstprinciplesSO, title={First-principles study of structural and electronic properties of BxNyCz nanocones.}, author={S{\'e}rgio Jobim de Azevedo and Marcelo Warlet Machado}, journal={Nanotechnology}, year={2009}, volume={20 11}, pages={115709} }