Potential-Energy Functions for Cu, Ag and Au Solids and their
Application to Clusters of these Elements
Jian-Yun Fang, Roy L. Johnston and John N. Murrell
School of Chemistry and Molecular Sciences, University of Sussex,
Falmer, Brighton BN1 9QJ, United Kingdom.
Article: Journal of the Chemical Society, Faraday Transactions 1993,
89, 1659-1665.
Abstract
Empirical potential functions comprising two- and three-body terms have
been derived for Cu, Ag and Au by fitting parameters to the phonon
frequencies, elastic constants, bulk cohesive energies, vacancy
formation energies and lattice distances of the fcc solids. The
potentials predict compact structures for small clusters of the elements
with more metastable structures for Ag than for Cu and Au.