Density functional study of adsorption of atoms and molecules on single-walled BN nanotubes

Abstract

Density functional theory calculations have been used to investigate the adsorption of H atom and small molecules (H2, O2, N2, CO, CO2, NO and NO2) on the surface of the zigzag and the armchair boron-nitrogen nanotubes. The adsorptions are considered both at the nitrogen and boron sites of the nanotubes. The structural parameters, binding energies, intramolecular bond-lengths and the band gaps are analyzed to understand the adsorption properties of the complexes. Furthermore, density of states (DOS), band structures and charge-density transfer calculations are also performed. Among all the constituents, the adsorption of the hydrogen atom on both versions of the pristine boron-nitrogen nanotubes demonstrates the highest stability.