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PublicationPhysical Review Letters
Year2011
Volume106
Pages026101
International

To Wet or Not to Wet? Dispersion Forces Tip the Balance for Water Ice on Metals

Authors:Javier Carrasco Rodríguez, Biswajit Santra , Jiri Klimes , Angelos Michaelides
Groups of research:Modeling for Theoretical Catalysis
Despite widespread discussion, the role of van der Waals dispersion forces in wetting remains unclear. Here we show that nonlocal correlations contribute substantially to the water-metal bond and that this is an important factor in governing the relative stabilities of wetting layers and 3D bulk ice. Because of the greater polarizability of the substrate metal atoms, nonlocal correlations between water and the metal exceed those between water molecules within ice. This sheds light on a long-standing problem, wherein common density functional theory exchange-correlation functionals incorrectly predict that none of the low temperature experimentally characterized icelike wetting layers are thermodynamically stable.
Keywords:ADSORPTION, WETTING LAYER, CU(110), DISSOCIATION, RU(0001)
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