Arsenic interactions with a fullerene-like BN cage in the vacuum and aqueous phase

Abstract

Adsorption of arsenic ions, As (III and V), on the surface of fullerene-like B₁₂N₁₂ cage has been explored in vacuum and aqueous phase using density functional theory in terms of Gibbs free energies, enthalpies, geometry, and density of state analysis. It was found that these ions can be strongly chemisorbed on the surface of the cluster in both vacuum and aqueous phase, resulting in significant changes in its electronic properties so that the cluster transforms from a semi-insulator to a semiconductor. The solvent significantly affects the geometry parameters and electronic properties of the As/B₁₂N₁₂ complexes and the interaction between components is considerably weaker in the aqueous phase than that in the vacuum.