Cluster-mining: an approach for determining core structures of metallic nanoparticles from atomic pair distribution function data

Banerjee, S.; Liu, C.-H.; Jensen, K.M.Ø; Juhás, P.; Lee, J.D.; Tofanelli, M.; Ackerson, C.J.; Murray, C.B.; Billinge, S.J.L.

doi:10.1107/S2053273319013214

Acta Crystallographica Section A
Acta Crystallographica
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Figure 4
(a) Cluster-screen map for Au₁₄₄(SC6)₆₀ including structures from AC (teal), f.c.c. octahedral (green), decahedral (blue) and icosahedral (red) motifs. The best-fit cluster core, a 55-atom Mackay icosahedron, is outlined in orange. (b) Measured PDF (open circles) from the Au₁₄₄(SC6)₆₀ cluster sample and the calculated PDF (red solid line) from the cluster-mined 55-atom Mackay core (shown in inset). The difference curve from this refinement is offset below in green and overlaid with the AC residual in light blue. (c) Analogous to (b), except the calculated PDF (red solid line) is from a DFT-derived structure solution (Lopez-Acevedo et al., 2009

) for Au₁₄₄(SC6)₆₀, which shares the icosahedral core shown in (a), and also contains lower-symmetry outer layers. In the inset, the radii of atoms surrounding the DFT-determined core are scaled down by a factor of two for illustration purposes.

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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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