On the stabilization mechanisms of organic functional groups on ZnO surfaces

Density functional theory (DFT) calculations have been employed to investigate the interaction between ZnO-(101combining macron0) and (12combining macron10) surfaces and organic functional groups. We analyze the influence of the surface coverage on the geometries and binding energies under a dry environment. Our calculations show that coverages θ = 1 ML are favored under ligand-rich conditions and a dry environment. However, based on thermodynamic considerations we suggest that these ligands may not be stable against adsorption of liquid water and water vapor.