Abstract
Using first principles calculations, we have investigated the electronic and structural properties of CO and NO molecules adsorbed on boron nitride nanotubes (BNNTs) and carbon doped BNNTs. Our results indicate that for non defective nanotubes, small binding energies (around 150 meV) are obtained. When a carbon substitution impurity is present in the BNNT the binding energies are substantially increased and a chemical adsorption is observed. The calculated band structures show that the defect electronic levels inside the band gap are sensitive to the presence of the adsorbed molecules. This increasing of the functionalization capacity of the tubes due to carbon doping is an important mechanism to open up new possibilities for nanodevices applications.
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