Interaction of water with a metal surface: Importance of van der Waals forces

Ikutaro Hamada, Kyuho Lee, and Yoshitada Morikawa
Phys. Rev. B 81, 115452 – Published 26 March 2010

Abstract

Choosing the water bilayer/Rh(111) interface as an example, we study the interaction of water with a metal surface, by taking into account the van der Waals (vdW) interactions using the vdW density functional (vdW-DF). There are two types of water in a water bilayer on the substrate, namely, chemisorbed and physisorbed ones. We show that for a chemisorbed water molecule, vdW-DF results agree well with those obtained using the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation. However, for a physisorbed water molecule, PBE severely underestimates the interaction energy. When we correctly include the vdW interaction, the relative strengths of the water-substrate and water-water interactions among different bilayer structures become comparable, and the water bilayer structures considered (H-up, buckled H-down, and H-flat water bilayers) become quasidegenerated, while PBE predicts one configuration more stable than the others. The structure of the water bilayer is determined by a delicate balance of Pauli repulsion and long-range vdW attractions in water-substrate and water-water interactions. Therefore, for the prediction of the water bilayer structure on the Rh(111) surface, it is important to describe Pauli repulsion and vdW interactions correctly.

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  • Received 1 December 2009

DOI:https://doi.org/10.1103/PhysRevB.81.115452

©2010 American Physical Society

Authors & Affiliations

Ikutaro Hamada1,2,*, Kyuho Lee1,3, and Yoshitada Morikawa1,4

  • 1The Institute of Scientific and Industrial Research, Osaka University, Osaka 567-0047, Japan
  • 2WPI-Advanced Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan
  • 3Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA
  • 4Department of Precision Science and Technology, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan

  • *ikutaro@wpi-aimr.tohoku.ac.jp

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Issue

Vol. 81, Iss. 11 — 15 March 2010

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