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

Luigi Delle Site·Luca M. Ghiringhelli·Oliviero Andreussi·Davide Donadio·Michele Parrinello
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Abstract

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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Luigi Delle Site, Luca M. Ghiringhelli, Oliviero Andreussi, Davide Donadio, Michele Parrinello. 2007-01-23. Water on Pt(111): the importance of proton disorder. https://doi.org/10.1088/0953-8984%2F19%2F24%2F242101

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