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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.

The role of water co-adsorption on the modification of ZnO nanowires using acetic acid