A computational study of AN nanotube as an oxygen detector

Interaction of O-2 molecule and a zigzag aluminum nitride nanotube (AINNT) was studied based on the density functional theory. The O-2 molecule is adsorbed on the surface of AINNT with the adsorption energies in the range of -11.0 to -12.1 kJ/mol. Geometrical structure of the AINNT remains intact in the presence of oxygen molecule while its electronic structure dramatically changes so that its HOMO (or SOMO)-LUMO gap is approximately reduced to half of its original value. It suggests that the AINNT may be used as a gas sensor for the O-2 detection. (C) 2012 Ali Ahmadi Peyghan. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.