First-principles study of structural and electronic properties of BxNyCz nanocones.
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.
Azevedo
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Departamento de Física, Universidade Estadual de Feira de Santana, Feira de Santana, Ba, Brazil. sazevedo@uefs.br
Machado
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