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Abstract Precise atomic structure of metal nanoclusters (NCs) is fundamental for elucidating the structure–property relationships and the inherent size‐evolution principles. Reported here is the largest known FCC‐based (FCC=face centered cubic) silver nanocluster, Ag 100 (SC 6 H 3 3,4 F 2 ) 48 (PPh 3 ) 8 − : the first all‐octahedral symmetric nesting Ag nanocluster with a four‐layered Ag 6 @Ag 38 @Ag 48 S 24 @Ag 8 S 24 P 8 structure, consistent symmetry elements, and a unique rhombicuboctahedral morphology distinct from theoretical predictions and previously reported FCC‐based Ag clusters. DFT studies revealed extensive interlayer interactions and degenerate frontier orbitals. The FCC‐based Russian nesting doll model constitutes a new platform for the study of the size‐evolution principles of Ag NCs.
Ma et al. (Fri,) studied this question.