Oxygen on Cu(100) surface structure studied by scanning tunneling microscopy and by low-energy-electron-diffraction multiple-scattering calculations.

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A scanning-tunneling-microscopy study for a surface formed by the chemisorption of oxygen on Cu(100) and displaying a (2 \ensuremath{\surd}2 \ifmmode\times\else\texttimes\fi{} \ensuremath{\surd}2 )R45\ifmmode^\circ\else\textdegree\fi{} low-energy-electron-diffraction (LEED) pattern shows the expected rotationally related domains but no unambiguous evidence for coexisting regions of c(2\ifmmode\times\else\texttimes\fi{}2) symmetry. There is a clear pairing of atomic rows, but a low corrugation (\ensuremath{\lesssim}0.2 \AA{}). These features are consistent with results from a new LEED multiple-scattering analysis applied to six diffracted beams for normal incidence. The missing-row model recently proposed [Zeng et al., Surf. Sci. 208, L7 (1989)] is extended to include a 0.30-\AA{} lateral relaxation for top-layer copper atoms adjacent to the missing rows, and small (around 0.10-\AA{}) vertical relaxations in both the first and second copper layers. These features yield the best correspondence between experimental and calculated LEED intensities yet reached for this surface structure.