A reliability factor for surface structure determinations by low-energy electron diffraction

Numerical Validation Methods

“…This method was created mainly to compare the intensities between the experimental and theoretical results in structural determinations of X-rays. A variation of different R-factors have been proposed: The first of these was introduced by Zanazzi and Jona (Zanazzi & Jona, 1977), followed by Van Hove (Van Hove, 1977) and Pendry (Pendry, 1980).…”

“…The R-factor of Zanazzi and Jona is also known as "R ZJ -factor" (Zanazzi & Jona, 1977), and was planned to study the similarity of X-Ray diffraction and surface crystallography. Further studies modified their original equations and applied them in the numerical simulations area (Williams et al, 1997).…”

LEED analysis of a dense lead monolayer on copper (100)

“…This inner potential could also be employed for the adsorbate system with no need of corrections. The r-factors defined by Zanazzi and Jona [19] and that suggested by Pendry [20] were used for data evaluation, and the visual comparison of the spectra served as a complementary tool for the evaluation of the models. 21 symmetrically inequivalent beams with a total energy range of 2150 eV were the data base for the structure analysis.…”

Multilayer distortion in the reconstructed (110) surface of Au

“…The imaginary part of the inner potential was set to 0.85E 1/3 [eV], an optimization of these nonstructural parameters has not been tried. Two r-factors were applied for quantitative comparison between experiment and calculation, Zanazzi and Jona's r-factor [22] and Pendry's r-factor [23].…”