Interaction of Fluoride Ion with Aluminum Nitride Nanotubes: A DFT Study

Fluoride is the simplest anion of fluorine. Its salts and minerals are important chemical reagents andindustrial chemicals, mainly used in the production of hydrogen fluoride for fluorocarbons. At physiologicalpHs, hydrogen fluoride is usually fully ionised to fluoride. In biochemistry, fluoride and hydrogen fluoride areequivalent. Fluorine, in the form of fluoride, is considered to be a micronutrient for human health, necessary toprevent dental cavities, and to promote healthy bone growth.[1-2]. In this this project, we study the interaction of theF ion with the pristine and Co-doped AlNNTs at various configurations. From optimized parameters, the adsorptionenergy, 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 F ion on BNNTs is favorable. The Fermi levelenergy of whole models is close to HOMO energy; it is probably the most important factor in determining thecurrent and the direction of natural flow of electrons. The computational results reveal that the adsorption energy ofall represented models is negative and exothermic in thermodynamic approach. The calculated results demonstratethat the adsorption of F ion on the surface AlNNTs is ionic type and by doping Cobalt atom, the adsorption processis more favorable than pristine models. The thermodynamic parameters show that the enthalpy and Gibbs freeenergy is negative values. The IR spectrums of adsorption F ion on the surface of the AlNNTs reveal that themaximum pick is displayed at the 1000 cm-1 frequency ( see Fig . 1).

Keywords:

Interaction , AIM , F , Quantum parameters