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-(101[combining macron]0) and (12[combining macron]10) 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.
Bremen Center for Computational Materials Science, University of Bremen, Am Fallturm 1, 28359, Bremen, Germany.
Ney Henrique
NH
Moreira
Adriel
A
Domıinguez
Thomas
T
Frauenheim
Andreia Luisa
AL
da Rosa
D008024:Ligands; D008697:Methane / Q000031:analogs & derivatives / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics; D015034:Zinc Oxide / Q000737:chemistry*
D008024:Ligands; D008697:Methane; D015034:Zinc Oxide