The role of substrate electrons in the wetting of a metal surface

• Published in: The Journal of chemical physics Vol. 132; no. 9; p. 094701
• Main Authors: Schiros, T, Takahashi, O, Andersson, K J, Oström, H, Pettersson, L G M, Nilsson, A, Ogasawara, H
• Format: Journal Article
• Language: English
• Published: United States 07.03.2010
• ISSN: 1089-7690
• DOI: 10.1063/1.3292681

We address how the electronic and geometric structures of metal surfaces determine water-metal bonding by affecting the balance between Pauli repulsion and electrostatic attraction. We show how the rigid d-electrons and the softer s-electrons utilize different mechanisms for the redistribution of charge that enables surface wetting. On open d-shell Pt(111), the ligand field of water alters the distribution of metal d-electrons to reduce the repulsion. The closed-shell Cu d(10) configuration of isostructural Cu(111), however, does not afford this mechanism, resulting in a hydrophobic surface and three-dimensional ice cluster formation. On the geometrically corrugated Cu(110) surface, however, charge depletion involving the mobile sp-electrons at atomic rows reduces the exchange repulsion sufficiently such that formation of a two-dimensional wetting layer is still favored in spite of the d(10) electronic configuration.