M Rezaei-Sameti - Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer, 65174, Iran
F Zamanian - Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer, 65174, Iran

The aims of this project, to investigate the interaction of the carbon monoxide molecule with thepristine and Ge-doped BNNTs at various configurations. The optimized parameters, adsorption energy,HOMO-LUMO orbital and other quantum molecular descriptors: electronic chemical potential (μ), globalhardness (η), electrophilicity index (ω), energy gap (Egap), global softness (S), and electronegativity (χ) of thenanotubes are calculated. The results indicate that the adsorption of carbon monoxide from O and C head inthe vertical direction of inner surface of pristine BNNTs is favourable than other those models inthermodynamically approach. The Fermi level energy of whole models is close to HOMO energy and is inrange −2.41 to –3.86 eV; it is probably the most important factor in determining the current and the directionof natural flow of electrons.

BNNTs, DFT, CO interaction, Ge- doped