Site-occupancy factors in the Debye scattering equation. A theoretical discussion on significance and correctness

Ferri, F.; Bossuto, M.C.; Anzini, P.; Cervellino, A.; Guagliardi, A.; Bertolotti, F.; Masciocchi, N.

doi:10.1107/S2053273323008446

Acta Crystallographica Section A
Acta Crystallographica
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Figure 2
(a) Comparison between the I(Q) profiles computed with the corrected MDSE [equation (7)

, blue curve] and the original MDSE [(Cervellino et al., 2010

), black curve] against the expected $[\langle{I_k}(Q)\rangle]$ obtained by averaging the intensity profiles of many defective NCs in the case of a f.c.c. Au NC (a = 4.08 Å) made of 6 × 6 × 6 unit cells (side L = 2.45 nm) with an average occupancy factor o = 0.5; in the inset the same (rescaled) data are shown on a (reduced range) linear plot. (b) Relative deviations ɛ between the corrected and the original MDSE against the expected $[\langle{I_k}(Q)\rangle]$ profiles, ɛ = [I(Q) − 〈I_k(Q)〉]/〈I_k(Q)〉. The factors appearing in the legend indicate the absolute scales of the y-axis values.

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ISSN: 2053-2733

Volume 79| Part 6| November 2023| Pages 587-596

https://doi.org/10.1107/S2053273323008446

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