Theoretical Characterization of the Indium Tin Oxide Surface and of Its Binding Sites for Adsorption of Phosphonic Acid Monolayers

We present a theoretical characterization, based on density functional theory, of the indium tin oxide surface and of the nature of the binding sites that determine the adsorption of phosphonic acid monolayers. The validity of our theoretical description is assessed by comparing our first-principles results to X-ray photoelectron spectroscopy data.