Core Packing-Dependent Metallic Transition in Thiolate-Protected Gold Nanoclusters: Twinned-FCC vs. Pure-FCC Configurations

Chem. Commun., 2025, Accepted Manuscript DOI: 10.1039/D5CC02293B, Communication Youqiong Fang, lin xiong Herein, we computationally predict two FCC gold nanoclusters, Au212(SR)60 and Au224(SR)72, featuring octahedral Au6 cores at the 200-atom scale. Au224(SR)72 exhibits superior structural stability compared to Au212(SR)60. Spectroscopic and electronic...