H2O/Ni(100) and NH3/Ni(100): A computational approach
- 15 September 1985
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 83 (6) , 3129-3133
- https://doi.org/10.1063/1.449219
Abstract
The adsorption of NH3 and H2O on the Ni(100) is treated using a cluster model. The adsorption is found to have only a small effect on the HXH angle. Rotation about the principal ligand axis requires virtually no energy. Ligand tilts of 15° are found to require small amounts of energy, leading to the suggestion that the ESDIAD signal is a result excited tilting modes, not a change in the HXH angle. For H2O additional bending modes are considered and all are found to be quite flat in energy.Keywords
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