Rhombicuboctahedral Ag<sub>100</sub>: Four‐Layered Octahedral Silver Nanocluster Adopting the Russian Nesting Doll Model
Xiangyu Ma, Yuyuan Bai, Yongbo Song, Qinzhen Li, Ying Lv, Hui Zhang, Haizhu Yu, Manzhou Zhu
Abstract
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.