Fitting dozens of coordinates by LEED: automated determination of complex surface structures

Van Hove, Michael A.; Moritz, Wolfgang; Over, Herbert; Rous, P.J.; Wander, A.; Barbieri, A.; Materer, N.; Starke, U.; Jentz, D.; Powers, J.M.; Held, G. and Somorjai, G. A. (1993): Fitting dozens of coordinates by LEED: automated determination of complex surface structures. In: Surface Science, Vol. 287-288, No. PART 1: pp. 428-431

Abstract

We present the first comprehensive discussion of automatic optimization procedures for surface-structure determination by LEED. These procedures 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. We list over two dozen structures so determined, many as yet unpublished.

• Item Type: Journal article
• Faculties: Geosciences > Department of Earth and Environmental Sciences > Crystallography and Materials Science
• Subjects: 500 Science > 550 Earth sciences and geology
• Language: English