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

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. (C) 2013 Elsevier Ltd. All rights reserved.