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Potential-energy functions for platinum and palladium solids and their application to surfaces
An empirical potential energy function, comprising two- and three-body terms, has been derived for platinum and palladium, by fitting parameters to the phonon dispersion curves, elastic constants, lattice energy and lattice distance of the face-centred-cubic (fcc) solid, and the vacancy formation energy. These potentials reproduce the fcc strutural data and the experimetal energies and relaxation of the (111), (110) and (100) surfaces of fee Pt and Pd, to a high degree of accuracy, and correctly predicts the relaxation, pairing and buckling of the 1 × 2 reconstruction of the (110) Pt surface.
History
Publication status
- Published
Journal
Surface ScienceISSN
00396028Publisher
ElsevierExternal DOI
Issue
1-3Volume
397Page range
374 - 381ISBN
0039-6028Department affiliated with
- Chemistry Publications
Full text available
- No
Peer reviewed?
- Yes
Legacy Posted Date
2012-02-06Usage metrics
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