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Article Abstract
Herein, we computationally predict two FCC gold nanoclusters, Au(SR) and Au(SR), featuring octahedral Au cores at the 200-atom scale. Au(SR) exhibits superior structural stability compared to Au(SR). Spectroscopic and electronic analyses reveal that FCC-structured Au(SR) retains molecular-state characteristics, proving that the FCC configuration alone is insufficient to impart metallic properties in large RS-AuNCs. Crucially, comparative studies between twinned-FCC Au(SR) and pure-FCC Au(SR) demonstrate that twinned configurations significantly lower the critical atom threshold for metallic behavior emergence. This work elucidates how core packing modes regulate electronic properties in RS-AuNCs, providing critical design principles for tailoring their optoelectronic characteristics.
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