Adsorption of nitrous oxide on the (6,0) magnesium oxide nanotube

Nitrous oxide adsorption on the pristine (6,0) magnesium oxide nanotube was studied by using density functional theory calculations. We present the nature of the N2O interaction in selected sites of the nanotube. Adsorption energies corresponding to adsorption of the N2O on the nanotube were calculated to be in the range -11.67 to -22.21 kJ mol(-1). Our results indicate that the N2O molecule has a weak physical adsorption on the pristine models due to weak Van der Waals interaction between the nanotubes and N2O molecule. The important results can be useful in production of the N2O sensors. (C) 2012 Mohammad T. Baei. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.