cDFT calculations on the adsorption of small gas molecules onto C-doped boron nitride nanotubes

Background: Chemical sensors that work as electronic noses have attracted extensive attention, yet research about sensor application of C-doped boron nitride nanotubes is still rare. Purpose: In order to realize the gas sensing properties of boron nitride nanotubes (BNNTs) and C-doped BNNTs for some small gas molecules, such as NO2, O2 and F2, we calculated the adsorption property of those gas molecules. Methods: The gas sensing properties of C-doped BNNTs for some small gas molecules have been investigated by using the density functional theory. Results: The interaction distance between gas molecule and BNNT and adsorption energy of gas molecule on the BNNTs and the C-doped BNNTs are obtained by density functional theory (DFT) calculation. We also calculated the electron densities of states for an 02 molecule or a NO2 molecule or a F2 molecule to adsorb on the different positions of C-doped BNNTs. Conclusion: The calculated results show that BNNTs present high sensitivity to the gaseous NO2, O2 and F2 molecules. The chemical reactivity of BNNTs has been changed by carbon molecules, and C-doped BNNTs can improve the interaction between the gas molecules and the BNNTs.