Interaction of NH3 with aluminum nitride nanotube: Electrostatic vs. covalent

The interaction of NH3 with aluminum nitride nanotubes (AINNTs) has been investigated on the basis of density functional theory calculations. Unlike the case of carbon nanotubes, it was found that the NH3 can be chemically adsorbed on the top of the aluminum atom of AINNTs. The NH3 adsorption energy of AINNTs is typically more than that of BNNTs. Despite the strong interaction, the chemical modification of AINNTs with the NH3 results in little changes in the electronic properties of AINNTs. Morokuma, NBO and density of states analyses reveal that the nature of this interaction is mainly electrostatic rather than covalent. (C) 2011 Elsevier B.V. All rights reserved.