Cluster Study of the Interaction of a Water Molecule with an Aluminum Surface
- 24 December 1984
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 53 (26), 2493-2496
- https://doi.org/10.1103/physrevlett.53.2493
Abstract
The Kohn-Sham scheme is used to calculate the interaction energy of an O monomer with clusters simulating different adsorption sites on an Al(100) surface. A well-defined on-top ground state with the molecular plane tilted away from the normal is found. The adsorption is accompanied by a substantial donation of charge to the metal. The electron energy-loss spectrum is dominated by a frustrated rotation of the molecule.
Keywords
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