title: The role of water co-adsorption on the modification of ZnO nanowires using acetic acid.
abstract: Density functional theory (DFT) and Car-Parinello molecular dynamic simulations were employed to investigate the interaction of acetic acid with non-polar facets of ultra-thin ZnO nanowires. We consider both a dry and a water environment as well as different molecule coverages for the hydrated system. Our calculations reveal that the fully-covered nanowire is energetically favored in the aqueous environment at room temperature. We also identified a minor influence of liquid water on the denticity of the ligands for the fully modified system. However, a monodentate adsorption is expected for a half-covered nanowire due to strong ligand-water interactions.
authors.affiliation: Bremen Center for Computational Material Science, University of Bremen, Am Fallturm 1, 28359, Bremen, Germany. adrielg@bccms.uni-bremen.de.
authors.forename: Adriel
authors.initials: A
authors.lastname: Domínguez
authors.forename: Svea
authors.initials: S
authors.lastname: grosse Holthaus
authors.forename: Susan
authors.initials: S
authors.lastname: Köppen
authors.forename: Thomas
authors.initials: T
authors.lastname: Frauenheim
authors.forename: Andreia Luisa
authors.initials: AL
authors.lastname: da Rosa