Cox, Hazel (1998) Potential-energy functions for platinum and palladium solids and their application to surfaces. Surface Science, 397 (1-3). 374 - 381. ISSN 00396028

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Abstract

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.

Item Type:	Article
Schools and Departments:	School of Life Sciences > Chemistry
Depositing User:	Hazel Cox
Date Deposited:	06 Feb 2012 20:58
Last Modified:	01 Jun 2012 08:56
URI:	http://sro.sussex.ac.uk/id/eprint/28968

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