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Phys. Rev. B 70, 205410 (2004) [5 pages]

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

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Sanwu Wang1,*, Yanzhao Cao2,3, and P. A. Rikvold2,4
1Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA
2School of Computational Science and Information Technology, Florida State University, Tallahassee, Florida 32306-4120, USA
3Department of Mathematics, Florida Agricultural and Mechanical University, Tallahassee, Florida 32307, USA
4Center for Materials Research and Technology and Department of Physics, Florida State University, Tallahassee, Florida 32306-4350, USA

See Also: Erratum

Received 26 April 2004; published 10 November 2004

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 onefold 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.

© 2004 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.70.205410
DOI:
10.1103/PhysRevB.70.205410
PACS:
68.43.−h, 68.47.−b, 73.20.−r, 82.45.−h

*Author to whom correspondence should be addressed. Electronic addresses: sanwu.wang@vanderbilt.edu, swang@csit.fsu.edu

See Also

Erratum: Sanwu Wang, Yanzhao Cao, and P. A. Rikvold, Erratum: First-principles calculations for the adsorption of water molecules on the Cu(100) surface [Phys. Rev. B 70, 205410 (2004)], Phys. Rev. B 73, 089901 (2006).

 
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