A theoretical study of the adsorption behavior of N2O on single-walled AlN and AlP nanotubes

• N2O molecule is both physically adsorbed on AlN and AlP nanotube.
• Sensitivity of AlN nanotubes are smaller and larger than those of AlP nanotubes, respectively.
• The results suggest that the binding energy of N2O on AlNNT is more noticeable in comparison to AlPNT.

We have performed first-principles computations to investigate the adsorption properties of the N2O on the outer surfaces of H-capped single-walled AlN and AlP nanotubes (SWAlNNTs and SWAlPNTs). Binding energy corresponding to the most stable configuration (O-side) of N2O on the AlNNTs is found to be −25.37 kJ mol−1, which is not typical for the chemisorption process. For the N2O/AlNNTs complexes, the energy gaps, dipole moments, natural atomic orbital occupancies and global indices are calculated. The computed density of states (DOSs) reveals that there is a significant orbital hybridization between two species in adsorption process being an evidence of strong interaction. Finally, we clarify that AlNNTs plays an important role as a suitable sensor.