Abstract
We apply a first-principles method, based on the density functionaltheory, to calculate the structural stability and electronic properties ofBxNyCz nanotubes. We follow the evolution of the electronic and structural properties as a functionof the composition, atomic structure and nanotube diameter. The results indicate thatnanotubes present a large variety of electronic properties, showing a remarkabledependence on these parameters. The formation energy decreases with the tube diameter,D, and has a strong dependence on the tube stoichiometry. Additionally, the results show that thestrain energy of the tubes, relative to the corresponding unstrained sheet material, varies as1/Dn. ForBC2N the classicalstrain law (n = 2) is clearly obtained. Nevertheless, in the case of BCN, the exact value ofn is a matter of discussion.
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