Theoretical approach into potential possibility of efficient NO2 detection via B-40 and Li@B-40 fullerenes5

The potential applicability of B-40 and Li@B-40 fullerenes as chemical sensors for NO2 pollutant detection is investigated by employing DFT calculations. The results indicate that NO2 molecule is remarkably chemisorbed on the surface of both B-40 and Li@B-40 fullerenes. It is found that electronic properties of B-40 and Li@B-40 fullerenes change after NO2 chemisorption. Although the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energies gap (HLG) of B-40 is considerably decreased after NO2 chemisorption, the HLG of Li@B-40 are significantly enhanced after NO2 adsorption. B-40 and Li@B-40 fullerenes are introduced as novel promising chemical sensor for NO2 pollutant. (C) 2017 Elsevier B.V. All rights reserved.