A cluster and DVM approach to the generation of LEED potentials: application to Al(111) and Al(111)p(1 × 1)O

The authors represent an absorbed overlayer of atoms or molecules by a cluster; they calculate an electron scattering potential for the adsorbate by means of the discrete variation method (DVM); and they use the muffin-tin-converted excited-state potential thus obtained as input to a layer-KKR LEED program. The scheme of calculation is varied self-consistently with the overlayer distance. The authors LEED calculation of the Al(111)p(1 × 1)O structure, compared with a previous LEED measurement, points to an O-Al overlayer separation of 0.7 Å (the SEXAFS value). More data are desired, perhaps to be recorded at low temperature.