Ag48 and Ag50 Nanoclusters: Toward Active-Site Tailoring of Nanocluster Surface Structures

The determination of active sites in metal nanoclusters is of great significance for the in-depth understanding of the structural evolution and the mechanism of physicochemical properties. In this work, the surface active Ag 2 (SR) 3 units of the Ag 48 Cl 14 (S-Adm) 30 nanocluster are determined, and the active-site tailoring of this nanocluster gives rise to two derivative nanoclusters, i.e., the structure-maintained Ag 48 Cl 14 (S-Adm) 26 (S- c -C 6 H 11 ) 4 and the structure-growth Ag 50 Cl 16 (S-Adm) 28 (DPPP) 2 . Both Ag 48 and Ag 50 nanoclusters exhibit almost the same cluster framework, but the Ag 2 (S-Adm) 3 active units are regulated to Ag 3 (S-Adm) 2 (DPPP) 1 Cl 1 with the transformation from Ag 48 to Ag 50 . The surface active sites on Ag 48 are rationalized by analyzing its crystal structure and the ligand-exchange-induced cluster transformation. This study provides some inspiration toward the active-site tailoring of nanocluster surface structures, which is significant for the preparation of new cluster-based nanomaterials with customized structures and enhanced performance.