Carbon monoxide interaction with the pristine and Ge-doped (8, 0) zigzag models of boron nitride nanotube: A DFT study

Carbon monoxide interaction with the pristine and Ge-doped (8, 0) zigzag models of boron nitride nanotube: A DFT study

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