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Potential-energy functions for platinum and palladium solids and their application to surfaces

journal contribution
posted on 2023-06-08, 08:25 authored by Hazel CoxHazel Cox
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 Science

ISSN

00396028

Publisher

Elsevier

Issue

1-3

Volume

397

Page range

374 - 381

ISBN

0039-6028

Department affiliated with

  • Chemistry Publications

Full text available

  • No

Peer reviewed?

  • Yes

Legacy Posted Date

2012-02-06

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