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Title: Water wettability of close-packed metal surface

Abstract

We propose a new microscopic criterion to determine surface wetting: water wets the surface whenever its overlayer has a larger adsorption energy than three dimensional clusters on the bare or water-covered substrate. This conceptually intuitive criterion is validated by detailed rst-principles calculations of the energetics of layers and clusters of water on di erent metal surfaces. This criterion resolves naturally the current discrepancy between theory and experiment on the wetting behavior of undissociated water on Ru(0001) and Rh surfaces, as well as the hydrophobic nature of Au surfaces. It is also able to predict the nature of ice growth (layer-by-layer on Rh, Ru; Stranski-Krastanow on Pt), depending on the chemical reactivity and lattice constant of the surface. PACS numbers: 68.43.Hn, 61.46.+w, 68.43.Bc, 82.30.Fi

Authors:
 [1];  [2];  [1]
  1. ORNL
  2. Harvard University
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1000870
DOE Contract Number:
DE-AC05-00OR22725
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 127; Journal Issue: 24
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ADSORPTION HEAT; WATER; WETTABILITY; SURFACES; RUTHENIUM; RHODIUM; GOLD; ICE; CRYSTAL GROWTH; PLATINUM

Citation Formats

Meng, Sheng, Kaxiras, Efthimios, and Zhang, Zhenyu. Water wettability of close-packed metal surface. United States: N. p., 2007. Web. doi:10.1063/1.2804871.
Meng, Sheng, Kaxiras, Efthimios, & Zhang, Zhenyu. Water wettability of close-packed metal surface. United States. doi:10.1063/1.2804871.
Meng, Sheng, Kaxiras, Efthimios, and Zhang, Zhenyu. Mon . "Water wettability of close-packed metal surface". United States. doi:10.1063/1.2804871.
@article{osti_1000870,
title = {Water wettability of close-packed metal surface},
author = {Meng, Sheng and Kaxiras, Efthimios and Zhang, Zhenyu},
abstractNote = {We propose a new microscopic criterion to determine surface wetting: water wets the surface whenever its overlayer has a larger adsorption energy than three dimensional clusters on the bare or water-covered substrate. This conceptually intuitive criterion is validated by detailed rst-principles calculations of the energetics of layers and clusters of water on di erent metal surfaces. This criterion resolves naturally the current discrepancy between theory and experiment on the wetting behavior of undissociated water on Ru(0001) and Rh surfaces, as well as the hydrophobic nature of Au surfaces. It is also able to predict the nature of ice growth (layer-by-layer on Rh, Ru; Stranski-Krastanow on Pt), depending on the chemical reactivity and lattice constant of the surface. PACS numbers: 68.43.Hn, 61.46.+w, 68.43.Bc, 82.30.Fi},
doi = {10.1063/1.2804871},
journal = {Journal of Chemical Physics},
number = 24,
volume = 127,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 2007},
month = {Mon Jan 01 00:00:00 EST 2007}
}