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 and industrial chemicals, mainly used in the production of hydrogen fluoride for fluorocarbons. At physiological pHs, hydrogen fluoride is usually fully ionised to fluoride. In biochemistry, fluoride and hydrogen fluoride are equivalent. Fluorine, in the form of fluoride, is considered to be a micronutrient for human health, necessary to prevent dental cavities, and to promote healthy bone growth.[1-2]. In this this project, we study the interaction of the F ion with the pristine and Co-doped AlNNTs at various configurations. From optimized parameters, the 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 F ion on BNNTs is favorable. The Fermi level energy of whole models is close to HOMO energy; it is probably the most important factor in determining the current and the direction of natural flow of electrons. The computational results reveal that the adsorption energy of all represented models is negative and exothermic in thermodynamic approach. The calculated results demonstrate that the adsorption of F ion on the surface AlNNTs is ionic type and by doping Cobalt atom, the adsorption process is more favorable than pristine models. The thermodynamic parameters show that the enthalpy and Gibbs free energy is negative values. The IR spectrums of adsorption F ion on the surface of the AlNNTs reveal that the maximum pick is displayed at the 1000 cm-1 frequency ( see Fig . 1).