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Modelling Cu, Ag and Au surfaces using empirical potentials
journal contributionposted on 2023-06-08, 07:37 authored by Hazel CoxHazel Cox, Xinhou Liu, John N Murrell
Empirical potential energy functions, comprising two- and three-body terms, have been derived for copper, silver and gold. These potentials reproduce the experimental energies and relaxations of the (111), (110) and (100) surfaces of the fcc solid, to a high degree of accuracy and correctly predict the 1 × 2 reconstruction of the (110) surface of gold.
PublisherTaylor and Francis
Department affiliated with
- Chemistry Publications
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