Water on Pt(111): the importance of proton disorder

Details Water on Pt(111): the importance of proton disorder Water on Pt(111): the importance of proton disorder

2007-01-23

arxiv.org/abs/cond-mat/0701547v1

J. Phys.: Condens. Matter 19 242101 (FAST TRACK COMMUNICATION) (2007)

Physics

Condensed Matter

Materials Science

10 pages 4 figures (color)

Scientific paper

10.1088/0953-8984/19/24/242101

The structure of a water adlayer on Pt(111) surface is investigated by extensive first principle calculations. Only allowing for proton disorder the ground state energy can be found. This results from an interplay between water/metal chemical bonding and the hydrogen bonding of the water network. The resulting short O-Pt distance accounts for experimental evidences. The novelty of these results shed a new light on relevant aspects of water-metal interaction.

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