Quasi‐Dual‐Packed‐Kerneled Au 49 (2,4‐DMBT) 27 Nanoclusters and the Influence of Kernel Packing on the Electrochemical Gap

Although face‐centered cubic (fcc), body‐centered cubic (bcc), hexagonal close‐packed (hcp), and other structured gold nanoclusters have been reported, it was unclear whether gold nanoclusters with mix‐packed (fcc and non‐fcc) kernels exist, and the correlation between kernel packing and the properties of gold nanoclusters is unknown. A Au 49 (2,4‐DMBT) 27 nanocluster with a shell electron count of 22 has now been been synthesized and structurally resolved by single‐crystal X‐ray crystallography, which revealed that Au 49 (2,4‐DMBT) 27 contains a unique Au 34 kernel consisting of one quasi‐fcc‐structured Au 21 and one non‐fcc‐structured Au 13 unit (where 2,4‐DMBTH=2,4‐dimethylbenzenethiol). Further experiments revealed that the kernel packing greatly influences the electrochemical gap (EG) and the fcc structure has a larger EG than the investigated non‐fcc structure.