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Figure 6
(a) Comparison between the I(Q) profiles of defective f.c.c. Au NPs (a = 4.08 Å, M = 666) computed with equation (7)[link] (constant occupancy probability os = 0.5, red curve) and equation (10)[link] (constant number of atoms [n'_s = 333], black curve) so that [n'_s = \langle{n_s}\rangle = M{o_s} = 333]; (b) relative deviations ɛ between the two curves, where ɛ = [I(Q)Eq.(7) − I(Q)Eq.(10)]/I(Q)Eq.(10).

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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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