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

Authors

  • Xinhou Liu
    • Institute of Photographic ChemistryChinese Academy of Sciences
  • Zhen Zhen
    • Institute of Photographic ChemistryChinese Academy of Sciences
  • H. Cox
    • School of Chemistry, Physics and Environment ScienceUniversity of Sussex
  • J. N. Murrell
    • School of Chemistry, Physics and Environment ScienceUniversity of Sussex
Article

DOI: 10.1007/BF02883018

Cite this article as:
Liu, X., Zhen, Z., Cox, H. et al. Sc. China Ser. B-Chem. (1998) 41: 566. doi:10.1007/BF02883018

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 functionnoble metalsurface computer simulation

Copyright information

© Science in China Press 1998