Science in China Series B: Chemistry

, Volume 41, Issue 6, pp 566–574 | Cite as

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

  • Xinhou Liu
  • Zhen Zhen
  • H. 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.


potential function noble metal surface computer simulation 


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Copyright information

© Science in China Press 1998

Authors and Affiliations

  • Xinhou Liu
    • 1
  • Zhen Zhen
    • 1
  • H. Cox
    • 2
  • J. N. Murrell
    • 2
  1. 1.Institute of Photographic ChemistryChinese Academy of SciencesBeijingChina
  2. 2.School of Chemistry, Physics and Environment ScienceUniversity of SussexBrightonU.K.

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