Sandwich‐Kernelled AgCu Nanoclusters with Golden Ratio Geometry and Promising Photothermal Efficiency

Abstract Metal nanoclusters have recently attracted extensive interest from the scientific community. However, unlike carbon‐based materials and metal nanocrystals, they rarely exhibit a sheet kernel structure, probably owing to the instability caused by the high exposure of metal atoms (particularly in the relatively less noble Ag or Cu nanoclusters) in such a structure. Herein, we synthesized a novel AgCu nanocluster with a sandwich‐like kernel (diameter≈0.9 nm and length≈0.25 nm) by introducing the furfuryl mercaptan ligand (FUR) and the alloying strategy. Interestingly, the kernel consists of a centered silver atom and two planar Ag 10 pentacle units with completely mirrored symmetry after a rotation of 36 degrees. The two Ag 10 pentacles and some extended structures show an unreported golden ratio geometry, and the two inner five‐membered rings and the centered Ag atom form an unanticipated full‐metal ferrocene‐like structure. The featured kernel structure causes the dominant radial direction transition of excitation electrons, as determined via time‐dependent density functional theory calculations, which affords the protruding absorption at 612 nm and contributes to the promising photothermal conversion efficiency of 67.6 % of the as‐obtained nanocluster, having important implications for structure‐property correlation and the development of nanocluser‐based photothermal materials.