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The potential applicability of B40 and Li@B40 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 B40 and Li@B40 fullerenes. It is found that electronic properties of B40 and Li@B40 fullerenes change after NO2 chemisorption. Although the highest occupied molecular...
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