Fourier Refinement in Electron Crystallography

Abstract

As also experienced in x-ray crystallography, a successful direct phase determination with electron diffraction data might only reveal a structural fragment in the initial potential map. This map p(r) is calculated from the partial |F_h|,α_h of the accessed reflection set, via:

$$ \rho \left( r \right) = {V^{ - 1}}\sum\limits_{hkl} {\left| {{F_ \circ }} \right|} \exp \left( {i{\alpha _{hkl}}} \right)\exp \left( { - 2\pi ih \cdot r} \right) $$

((1))

Recognition of a partial structure solution often requires some knowledge by the experimentalist of molecular (or group) geometry, in addition to the stoichiometry of atomic constituents.