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

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

2004-07-09

arxiv.org/abs/cond-mat/0407222v2

Phys. Rev. B 70, 205410 (2004).

Physics

Condensed Matter

Materials Science

5 pages, 3 figures, submitted to Phys. Rev. B

Scientific paper

10.1103/PhysRevB.70.205410

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.

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