Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 132, Issue 9, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3292681
Keywords
bonds (chemical); copper; crystal field interactions; platinum; surface states; surface structure; water; wetting
Funding
- Office of Basic Energy Sciences, U.S. Department of Energy
- National Science Foundation [CHE-0518637]
- Swedish Natural Science Research Council
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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.
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