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

T. Schiros: O. Takahashi, K. J. Andersson, H. Öström, L. G. M. Pettersson, A. Nilsson and H. Ogasawara; The Journal of Chemical Physics, 03/02/10.

Additional Authors: O. Takahashi, K. J. Andersson, H. Öström, L. G. M. Pettersson, A. Nilsson and H. Ogasawara

Abstract:

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 d10 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 d10 electronic configuration.