Work

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

Year: 2011

Type: article

Abstract: 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.

Source: Physical Review Letters

DOI: 10.1103/physrevlett.106.026101

Authors: Javier Carrasco, Biswajit Santra, Jiří Klimeš, Angelos Michaelides

Institutions: Max Planck Society, Fritz Haber Institute of the Max Planck Society, London Centre for Nanotechnology, University College London

Language: English

Topic: nanoparticles nucleation surface interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: green

Funder: Engineering and Physical Sciences Research Council

Awards: Modelling of Advanced Functional Materials using Terascale Computing, G8727945938