Journal of Electroanalytical Chemistry, Vol.373, No.1-2, 133-140, 1994
Monte-Carlo Studies of the Chemisorption and Work Function-Temperature Effects on Noble-Metals
Monte Carlo simulations of some properties of the noble metals using the Morse, Rydberg and Varshni potentials with effective constants were carried out to select the proper interaction potentials for Cu, Ag and Au in their monocrystals. The extended coherent potential approximation with phonon-electron coupling was applied to compute the surface charge and work function temperature dependence. The influence of the lattice vibrations on the mechanism of chemisorption was also analysed.