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Figure 3
Scatter plot of agreement factors (Rw) for discrete clusters from three different structure motifs fitted to the Pd nanoparticle PDF, plotted as a function of the number of atoms per model (Na). Green diamonds and circles are for the f.c.c. motif and include the faceted and spherical cluster families shown in Fig. 2[link]. Red octagons are for Mackay icosahedra, teal hexagons are for singly twinned f.c.c. bicrystals and blue pentagons are for different decahedral families (see text for details). The best-fit AC model is marked as a solid blue circle. Red pentagons outline a size series of regular decahedra (pentagonal bipyramids). In the inset, the PDF fit residual from the AC model (light purple) is overlaid with the difference curve from the absolute best-fit cluster model, which in this case is the 609-atom non-truncated decahedron (Fig. 1[link] inset).

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ISSN: 2053-2733
Volume 76| Part 1| January 2020| Pages 24-31
https://doi.org/10.1107/S2053273319013214
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