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

2010/12/13 by Javier Carrasco, Biswajit Santra, Jiří Klimeš +1 · 2 citations
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Material Dynamics and Properties #Quantum, superfluid, helium dynamics #cond-mat.mtrl-sci #nanoparticles nucleation surface interactions

paper · pdf · doi:10.1103/physrevlett.106.026101

published as Phys. Rev. Lett. 106, 026101 (2011) · 10 pages, 2 figures, Submitted to Phys. Rev. Lett

arxiv created 2010/12/13 · openalex publication_date 2011/01/11 · arxiv updated 2011/01/13 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/04

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.

Citations

• From ultrasoft pseudopotentials to the projector augmented-wave method
• Generalized Gradient Approximation Made Simple
• Van der Waals Density Functional for General Geometries
• Ab initiomolecular dynamics for liquid metals
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

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