%0 Journal Article %A D. Esrafili, Mehdi %A Janebi, Hossein %D 2019 %T B-, N-doped and BN codoped C60 heterofullerenes for environmental monitoring of NO and NO2: a DFT study %U https://tandf.figshare.com/articles/journal_contribution/B-_N-doped_and_BN_codoped_C_sub_60_sub_heterofullerenes_for_environmental_monitoring_of_NO_and_NO_sub_2_sub_a_DFT_study/8289047 %R 10.6084/m9.figshare.8289047.v1 %2 https://tandf.figshare.com/ndownloader/files/15523097 %K Fullerene %K sensing %K doping %K DFT %K surface %X

Using density functional theory calculations, we investigate the gas sensing performance of B-, N-doped and BN-codoped C60 fullerenes towards NO and NO2 molecules. The calculated adsorption energies and net charge-transfer values indicate that NO and NO2 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 C60 exhibit a larger sensitivity towards NO and NO2 molecules. An increase in the concentration of doped/co-doped B and N atoms tends to weaken the gas sensing ability of these systems.

%I Taylor & Francis