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

Abstract

First-principles density-functional theory and supercell models are employed to calculate the adsorption of water molecules on the Cu(100) surface. In agreement with the experimental observations, the calculations show that a H2O molecule prefers to bond at a one-fold on-top (T1) surface site with a tilted geometry. At low temperatures, rotational diffusion of the molecular axis of the water molecules around the surface normal is predicted to occur at much higher rates than lateral diffusion of the molecules. In addition, the calculated binding energy of an adsorbed water molecule on the surfaces is significantly smaller than the water sublimation energy, indicating a tendency for the formation of water clusters on the Cu(100) surface.

arXiv comment5 pages, 3 figures, submitted to Phys. Rev. B

References in corpus (3)

• Atomic-Scale Dynamics of the Formation and Dissolution of Carbon Clusters in SiO2
• Ab initio calculations for bromine adlayers on the Ag(100) and Au(100) surfaces: the c(2x2) structure
• Halide Adsorption on Single-crystal Silver Substrates: Dynamic Simulations and ab-initio Density-functional Theory

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