Carrasco, J;
Santra, B;
Klimes, J;
Michaelides, A;
(2011)
To Wet or Not to Wet? Dispersion Forces Tip the Balance for Water Ice on Metals.
PHYS REV LETT
, 106
(2)
, Article 026101. 10.1103/PhysRevLett.106.026101.
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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.
| Type: | Article |
|---|---|
| Title: | To Wet or Not to Wet? Dispersion Forces Tip the Balance for Water Ice on Metals |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/PhysRevLett.106.026101 |
| Publisher version: | http://dx.doi.org/10.1103/PhysRevLett.106.026101 |
| Language: | English |
| Additional information: | © 2011 The American Physical Society |
| Keywords: | WETTING LAYER, CU(110), DISSOCIATION, ADSORPTION, RU(0001) |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/703800 |
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