Calculation of vibrational frequencies of atoms adsorbed on metal surfaces: H, O, and S on Ni(100) and Ni(111) as examples
Journal Article
·
· J. Chem. Phys.; (United States)
We present vibrational frequencies calculated for H, O, and S atoms adsorbed on Ni(111) and Ni(100) surfaces. The calculations are done for a single atom adsorbed on nickel clusters, and also for a single atom and periodic arrangements of atoms on an infinite nickel substrate. We are able to indicate under what conditions a simple cluster calculation will yield vibrational frequencies suitable for comparison with experiment.
- Research Organization:
- School of Physical Sciences, University of California, Irvine, California 92717
- OSTI ID:
- 5228447
- Journal Information:
- J. Chem. Phys.; (United States), Vol. 76:12
- Country of Publication:
- United States
- Language:
- English
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