Theoretical studies of the geometries of O and S overlayers on the (100) surface of nickel

Geometries for O and S overlayers on the (100) surface of Ni have been calculated using a b initio wavefunctions for O and S bonded to small clusters of Ni atoms (1 to 5 Ni atoms). The calculated distance of the adatom from the surface is 0.96 Å and 1.33 Å for O and S, respectively, in excellent agreement with the results of dynamic LEED intensity calculations, 0.9 ± 0.1 Å and 1.3 ± 0.1 Å, respectively. This indicates that accurate geometries of chemisorbed atoms may be obtained from calculations using clusters.