ISSN:
1600-5724
Source:
Crystallography Journals Online : IUCR Backfile Archive 1948-2001
Topics:
Chemistry and Pharmacology
,
Geosciences
,
Physics
Notes:
Rather than an uncritical comparison of experimental and theoretical values, the various sets of structure-factor values of copper metal derived from experimental diffraction procedures are mutally compared as also are the various sets of theoretical values derived from band-structure calculations. This approach reveals the presence of outlier sets in each group and allows recognition of their condition before any attempt is made to intercompare the groups. Within the experimental group, the γ-ray values do not appear to sustain the absolute status originally claimed for them. Within the theoretical group, an inadequacy in defining the core contribution is indicated. The latter conclusion suggests that it is an inappropriate operation to make direct comparison between diffraction-sourced experimental values of structure factors and theoretical values from band-structure calculations. Instead, the latter should be used on a complementary basis with the full (sin θ)/λ range of experimental values to establish the best core contribution. The minor valence-bond contribution to scattering, which is largely restricted to the low (sin θ)/λ region, is most sensitively defined by reference to band-structure prediction of photoemission spectral distribution. Attention is drawn to the possible significance of the form-factor curve versus (sin θ)/λ being dependent on the unit-cell dimension.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1107/S0108767391011042
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