Abstract
The adsorption of N
2
, O
2
, H
2
O, and SO
3
gases was explored onto an AlN nanotube (AlNNT) by means of density functional theory computations. When N
2
and O2, and H
2
O approached the AlNNT, the electronic characteristics of the AlNNT did not change dramatically. As SO
3
approached the AlNNT, its adsorption released 21.8 kcal/mol of energy. As the electronic analysis demonstrated, there was an approximately −30.3% reduction in the HOMO-LUMO gap of the nano-tube (from 4.09 to 2.85 eV) after SO
3
adsorption and there was a dramatic increase in electrical conductivity. Therefore, the AlNNT was capable of generating electrical noise as the SO
3
molecules approached, showing that the AlNNT can be used as a promising sensor. It was found that this nanotube could selectively detect SO
3
gas among the above-mentioned molecules. The recovery time (RT) for the AlNNT was 7.7 s for SO
3
desorption, demonstrating a short RT.