A global approach to the search problem in surface crystallography by low-energy electron diffraction

Recent advances in LEED theory have enabled the implementation of directed search methods for LEED structure analysis. These methods are highly efficient when compared to conventional trial-and-error methods. However, a disadvantage of such approaches is the inability of any descent method to distin...

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Bibliographic Details
Published in:Surface science 1993-11, Vol.296 (3), p.358-373
Main Author: Rous, P.J.
Format: Article
Language:English
Subjects:
Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Physics
Solid surfaces and solid-solid interfaces
Surface structure and topography
Surfaces and interfaces
thin films and whiskers (structure and nonelectronic properties)
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Summary:Recent advances in LEED theory have enabled the implementation of directed search methods for LEED structure analysis. These methods are highly efficient when compared to conventional trial-and-error methods. However, a disadvantage of such approaches is the inability of any descent method to distinguish between false and true surface structures corresponding to local minima and the global R-factor minimum. In this paper we explore the potential offered by global optimization methods applied to the LEED structure search. We discuss the implementation of the simulated annealing algorithm and demonstrate its performance by application to a simple structure search. The advantages and disadvantages of this approach are illustrated. We propose a hybrid search algorithm which employs annealing techniques for a coarse structural survey and conventional descent methods for structure refinement.
ISSN:0039-6028
1879-2758
DOI:10.1016/0039-6028(93)90030-N