Luigi Delle Site et al 2007 J. Phys.: Condens. Matter 19 242101 doi:10.1088/0953-8984/19/24/242101
The interplay between surface–water and hydrogen bonding in a water adlayer on Pt(111) and Ag(111)
FREE ARTICLELuigi Delle Site1, Luca M Ghiringhelli1, Oliviero Andreussi2, Davide Donadio3 and Michele Parrinello2,3
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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 
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.
- PACS
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68.43.Bc Ab initio calculations of adsorbate structure and reactions
68.35.B- Structure of clean surfaces (and surface reconstruction)
- Subjects
- Dates
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Issue 24 (20 June 2007)
Received 25 April 2007
Published 9 May 2007
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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
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