Fig. 1: Hierarchical structure of Au144(SCH3)60 nanocluster.
From: Thermal dynamics and coalescence of Au144(SR)60 clusters from a machine-learned potential
DFT-optimized structure of Au144(SCH3)60 (a), and its three core layers (L1-L3) shown in isolation. b The first inner core layer (L1), consisting of 12 gold atoms in an icosahedral arrangement (blue spheres, labeled Au12). c L2 comprising 42 gold atoms in an icosahedral arrangement (green), shown together with the L1 (labeled Au12+Au42). d L3 forming a rhombicosidodecahedron with 60 gold atoms (orange, labeled Au12+Au42+Au60). e Includes 30 gold atoms (orange) as part of the (SR-Au-SR) staples. The inset of e shows a single (SR-Au-SR) staple with sulfur atoms in yellow and the S-Au-S bonds shown in green. Methyl groups are excluded for clarity. Source data are provided as a Source Data file.
