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New potential-energy functions for Cu, Ag and Au solids and their applications to computer simulations on metallic surfaces

journal contribution
posted on 2023-06-07, 19:29 authored by Xinhou Liu, Zhen Zhen, Hazel CoxHazel Cox, J N Murrell
A set of potential energy functions for noble metals: copper, silver and gold crystals has been derived. New potential energy functions reproduce not only bulk properties, including elastic constants, phonon dispersion curves, cohesive energies, etc., but also surface behaviors of the metals. New potential energy functions have been used to simulate the surface properties of the three noble metals, computer simulations are in good agreement with experimental results.

History

Publication status

  • Published

Journal

Science in China, Series B: Chemistry

ISSN

1006-9291

Publisher

Springer Verlag

Issue

6

Volume

41

Page range

567-574

Department affiliated with

  • Chemistry Publications

Full text available

  • No

Peer reviewed?

  • Yes

Legacy Posted Date

2012-02-06

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