Total Structure of Bimetallic Core–Shell [Au42Cd40(SR)52]2− Nanocluster and Its Implications

Abstract Bimetallic core–shell nanostructures hold great promise in elucidating the bimetallic synergism. However, it remains a challenge to construct atomically precise core–shell with high‐valence active metals on the gold surface. In this work, we report the total structure of a [Au 42 Cd 40 (SR) 52 ] 2− core–shell nanocluster and multiple implications. Single crystal X‐ray diffraction (SCXRD) reveals that the structure possesses a two‐shelled Au 6 @Au 36 core and a closed cadmium shell of Cd 40 , and the core–shell structure is then protected by 52 thiolate (‐SR) ligands. The composition of the nanocluster is further confirmed by electrospray ionization mass spectrometry (ESI‐MS). A catalytic test for styrene oxidation and a comparison with relevant nanoclusters reveal the surface effect on the catalytic activity and selectivity.