B-, N-doped and BN codoped C<sub>60</sub> heterofullerenes for environmental monitoring of NO and NO<sub>2</sub>: a DFT study D. EsrafiliMehdi JanebiHossein 2019 <p>Using density functional theory calculations, we investigate the gas sensing performance of B-, N-doped and BN-codoped C<sub>60</sub> fullerenes towards NO and NO<sub>2</sub> molecules. The calculated adsorption energies and net charge-transfer values indicate that NO and NO<sub>2</sub> molecules have a stronger interaction with the BN-codoped fullerenes compared to the B- or N-doped ones. It is also found that the electronic properties of the BN-codoped C<sub>60</sub> exhibit a larger sensitivity towards NO and NO<sub>2</sub> molecules. An increase in the concentration of doped/co-doped B and N atoms tends to weaken the gas sensing ability of these systems.</p>