Structure of the Au 23− x Ag x (S‐Adm) 15 Nanocluster and Its Application for Photocatalytic Degradation of Organic Pollutants

Ligands play an important role in determining the atomic arrangement within the metal nanoclusters. Here, we report a new nanocluster [Au 23− x Ag x (S‐Adm) 15 ] protected by bulky adamantanethiol ligands which was obtained through a one‐pot synthesis. The total structure of [Au 23− x Ag x (S‐Adm) 15 ] comprises an Au 13− x Ag x icosahedral core, three Au 3 (SR) 4 units, and one AgS 3 staple motif in contrast to the 15‐atom bipyramidal core previously seen in [Au 23− x Ag x (SR) 16 ]. UV/Vis spectroscopy indicates that the HOMO–LUMO gap of [Au 23− x Ag x (S‐Adm) 15 ] is 1.5 eV. DFT calculations reveal that [Au 19 Ag 4 (S‐Adm) 15 ] is the most stable structure among all structural possibilities. Benefitting from Ag doping, [Au 23− x Ag x (S‐Adm) 15 ] exhibits drastically improved photocatalytic activity for the degradation of rhodamine B (RhB) and phenol under visible‐light irradiation compared to Au 23 nanoclusters.