Solving the structure completion problem in surface crystallography

Measured intensities of short-wavelength radiation diffracted from a crysta l surface contain a contribution from the known bulk structure and the unkn own surface structure. The recovery of the diffracted amplitude from the un known surface from the experimental intensity measurements and from calcula ted amplitudes from the known bulk (treated as a reference wave) is closely analogous to holography, or to the structure completion problem in bulk cr ystallography, We show how an algorithm based on ideas of Bayesian statisti cs enables the direct recovery of the surface electron density from simulat ed surface X-ray diffraction data. (C) 2001 Elsevier Science B.V. All right s reserved.