Water adsorption at metal surfaces: A first-principles study of the p(root 3x root 3)R30 degrees H2O bilayer on Ru(0001)

Materzanini, Giuliana and Tantardini, Gian Franco and Lindan, Philip J. D. and Saalfrank, Peter (2005) Water adsorption at metal surfaces: A first-principles study of the p(root 3x root 3)R30 degrees H2O bilayer on Ru(0001). Physical Review B: Condensed Matter and Materials Physics, 71 (15). p. 17. ISSN 0163-1829. (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

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In the light of recent intensity-voltage low energy electron diffraction (LEED-IV) experiments [Surf. Sci. 316, 92 (1994); Surf. Rev. Lett. 10, 487 (2003)], the electronic and geometric structure of a water bilayer adsorbed at the Ru(0001) surface are investigated through first-principles total energy calculations, using periodic slab geometries and gradient-corrected density functional theory (DFT). We consider five possible bilayer structures, all roughly consistent with the LEED-IV analysis (three intact structures and two half-dissociated), and a water single layer at Ru(0001). Adsorption energies and substrate-adsorbate geometry parameters are given and discussed in the light of the experiments. We also give a comparative analysis of the electron density redistribution (Delta rho) and of the dipole moment change (Delta mu) induced by water adsorption on the Ru(0001) surface. In agreement with Feibelman [Science 295, 99 (2002)], the half-dissociated structures are found to be more stable than the intact ones, and their adsorption geometries in better agreement with the LEED-IV data. However, the Delta rho analysis shows that a half-dissociated structure induces a Delta mu>0, which would be incompatible with the experimentally measured decrease of the work function following bilayer adsorption; the latter would be consistent, instead, with the Delta mu < 0 induced by the intact structures. It is the aim of this paper to compare various possible adsorption structures, most of them already considered previously, with one and the same method. For this purpose, thick slabs and restrictive computational parameters are chosen to generally address the accuracy and the limits of DFT in reproducing adsorption energies and bond lengths of water-metal interacting systems.

Item Type: Article
Additional information: 79 AMERICAN PHYSICAL SOC 921KJ
Subjects: Q Science
Divisions: Faculties > Science Technology and Medical Studies > School of Physical Sciences
Depositing User: Maggie Francis
Date Deposited: 11 Sep 2008 08:59
Last Modified: 23 Jun 2014 10:26
Resource URI: https://kar.kent.ac.uk/id/eprint/11364 (The current URI for this page, for reference purposes)
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