Article

Science in China Series B: Chemistry

, Volume 41, Issue 6, pp 566-574

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

  • Xinhou LiuAffiliated withInstitute of Photographic Chemistry, Chinese Academy of Sciences
  • , Zhen ZhenAffiliated withInstitute of Photographic Chemistry, Chinese Academy of Sciences
  • , H. CoxAffiliated withSchool of Chemistry, Physics and Environment Science, University of Sussex
  • , J. N. MurrellAffiliated withSchool of Chemistry, Physics and Environment Science, University of Sussex

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Abstract

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.

Keywords

potential function noble metal surface computer simulation