Hetero-fullerenes C59M (M = B, Al, Ga, Ge, N, P, As) for sulfur dioxide gas sensing: Computational approach

The application of C59M (M = B, Al, Ga, Ge, N, P, As) as the sensitive nanomaterials for SO2 detection were explored systematically using DFT calculations. It is found that the obtained binding energy per atom for all studied C59M structures is about similar to-9.17 eV/atom, which indicating remarkable stability of these. The results demonstrate that the SO2 molecule favorably adsorbs over the C59M systems through its oxygen atoms. The SO2 molecule chemisorbs over the C59Al, C59Ga and C59Si fullerenes. The results of the electronic features show that the decrease of HLG is remarkable for C59Ga and C59Si complexes as this is the basic for the electrical conductivity. The HLG energy gap of all studied hetero-fullerenes was decreased and the maximum decrease belongs to the C59N. To sum up, these hetero-fullerenes could be potential promising materials for SO2 sensor due to their significant adsorption energies and creating electrical signal.