Automated determination of complex surface structures by LEED

Conventional surface crystallography by low-energy electron diffraction (LEED) employs a trial-and-error search controlled at each step by human effort. This trial-and-error approach becomes very cumbersome and unreliable to solve complex surfaces with a large number of unknown structural parameters. We discuss automatic optimization procedures for LEED, which combine numerical search algorithms with efficient methods of determining the diffracted intensities for varying structures. Such approaches can reduce the computer time required for an entire structure determination by many orders of magnitude, while fitting many times more unknown structural parameters. Thereby, relatively complex structures, with typically 10 adjustable atoms (or 30 adjustable coordinates), can be readily determined on today's workstations. These include non-symmetrically relaxed structures, surface reconstructions and adsorbate-induced substrate distortions. We also address the theoretical and experimental requirements for an accurate structural determination