Direct adsorbate-structure determination by scanned-energy-mode photoelectron diffraction

Abstract
A method for the transformation of scanned-energy-mode photoelectron diffraction spectra from adsorbates into real-space images of the nearest-neighbor substrate atoms is proposed. The approach is analogous to Fourier-transform mapping but takes into account the atomic scattering phase shifts. As an example, the adsorption of atomic oxygen on Ni{111} in an fcc threefold-hollow site is discussed using simulated photoelectron diffraction data. It is found that the position of the emitter relative to the surface can be directly determined to within 0.2 Å.