Abstract
Multiple scattering simulations are developed and applied to assess the potential of convergent beam low-energy electron diffraction (CBLEED) to distinguish between various reconstructions of the Si(001) surface. This is found to be readily achievable through changes in pattern symmetry. A displacement R-factor approach is used to incorporate the angular content of CBLEED discs and identify optimal energy ranges for structure refinement. Defining a disc R-factor, optimal diffraction orders are identified which demonstrate an enhanced sensitivity to small atomic displacements. Using this approach, it was found that respective dimer height and length displacements as small as ±0.06 Å and ±0.20 Å could be detected.
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