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First-principles density-functional theory and supercell models are employedto calculate the adsorption of water molecules on the Cu(100) surface. Inagreement with the experimental observations, the calculations show that a H2Omolecule prefers to bond at a one-fold on-top (T1) surface site with a tiltedgeometry. At low temperatures, rotational diffusion of the molecular axis ofthe water molecules around the surface normal is predicted to occur at muchhigher rates than lateral diffusion of the molecules. In addition, thecalculated binding energy of an adsorbed water molecule on the surfaces issignificantly smaller than the water sublimation energy, indicating a tendencyfor the formation of water clusters on the Cu(100) surface.Comment: 5 pages, 3 figures, submitted to Phys. Rev.

physical review. b, condensed matter and materials physics

First-principles calculations for the adsorption of water molecules on the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Cu</mml:mi><mml:mrow><mml:mo>(</mml:mo><mml:mrow><mml:mn>100</mml:mn></mml:mrow><mml:mo>)</mml:mo></mml:mrow></mml:mrow></mml:math>surface

First-principles calculations for the adsorption of water molecules on theCu(100)surface