Directed search methods for surface structure determination by LEED

A diffuse LEED study of the adsorption structure of disordered benzene on Pt(111)

“…Such a search is out of the question with our present theoretical approach. A search using tensor LEED coupled with an automated R-factor minimization scheme would have to be applied, as recently developed for ordered structures [18], but is not yet available for diffuse LEED. Tensor LEED has been applied to a disordered structure before [19], but without an automated search scheme which is essential when many unknown parameters must be determined.…”

Scaling behavior of genetic algorithms applied to surface structural determination by LEED

“…The symmetrized automated tensor LEED (SATLEED) package was developed by Van Hove and Barbieri [5] from the previous ver- sion of the automated tensor LEED program (ATLEED) [5,6]. Both codes perform an automated structural determination of surface structure, simulating theoretical I(V) curves through multiple scattering calculations using the tensor LEED approach [7].…”

Automated determination of complex surface structures by LEED

“…One drawback of incorporating a search method into full dynamical LEED is that one is forced to abandon an efficient feature used in such calculations [18]. Conventional LEED greatly benefits from the multiple re-use of costly energy-dependent quantities for many trial structures, before moving on to the next energy; only after all desired energies have been processed can a comparison be made with experiment for all those trial structures.…”