An alternative method of using combined-space method: high index surfaces

This paper presents an alternative method for calculating I(E)-spectra for a high index crystal surface using the SATLEED (symmetrized automated tensor-LEED) program. Two test structures, Cu{2 1 1} and Cu{2 1 1}-c(2 × 2)-Cs, have been analyzed. The SATLEED results are compared with results from earlier published CHANGE analyses for the same systems. Relaxations for the first three interlayer spacings of Cu{2 1 1} are −0.09 ± 0.01, −0.05 ± 0.02 and +0.05 ± 0.02 Å, respectively. The corresponding values for the Cs adsorption system are −0.09 ± 0.01, −0.04 ± 0.01 and +0.06 ± 0.01 Å. The adsorption site and effective radius of Cs determined by SATLEED are slightly different from the earlier CHANGE study. Computational and theoretical issues related to the use of these two programs are also discussed.