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Figure 3
(a) Comparison between the I(Q) profiles computed with the corrected MDSE [equation (7)[link], blue curve] and the original MDSE [(Cervellino et al., 2010BB7), 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 PbS NC (a = 5.924 Å) made of 5 × 5 × 5 unit cells (L = 2.67 nm) with average occupancies [{o_{{\rm{Pb}}}} = 1] and [{o_{\rm{S}}} = 0.9]; in the inset the same (rescaled) data are shown on a (reduced range) linear plot. (b) Relative deviations [\varepsilon _{{\rm{MDSE}}_{\rm corr}}] and [\varepsilon _{{\rm{MDSE}}_{\rm orig}}]. 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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