The interplay between surface–water and hydrogen bonding in a water adlayer on Pt(111)
and Ag(111)

doi:10.1088/0953-8984/19/24/242101

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The interplay between surface–water and hydrogen bonding in a water adlayer on Pt(111) and Ag(111)

Luigi Delle Site et al 2007 J. Phys.: Condens. Matter 19 242101 (7pp) doi: 10.1088/0953-8984/19/24/242101

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Luigi Delle Site¹, Luca M Ghiringhelli¹, Oliviero Andreussi², Davide Donadio³ and Michele Parrinello^2,3
¹ Max-Planck-Institut für Polymerforschung, Ackermannweg 10, D-55128 Mainz, Germany
² Scuola Normale Superiore, Piazza dei Cavalieri 7, 56100 Pisa, Italy
³ Computational Science, Department of Chemistry and Applied Biosciences, ETH Zurich, USI-Campus, via Giuseppe Buffi 13, CH-6900 Lugano, Switzerland

Abstract. The structure of a water adlayer on a Pt(111) surface is investigated by means of extensive first-principles calculations. Allowing for proton disorder, the ground state energy for the $(\sqrt {3}\times \sqrt {3})\mathrm {R}30^{\circ }$ structure can be found. This results from an interplay between water/metal chemical bonding and the hydrogen bonding of the water network. This picture is supported by substituting Pt(111) with Ag(111): the almost inert surface allows for the reconstruction of the hydrogen network.

Print publication: Issue 24 (20 June 2007)
Received 25 April 2007
Published 9 May 2007

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