Tuning the Electronic Structure and Stability of Au 38 (SR) 24 Nanoclusters via Site-Selective Palladium Doping

Key Points

• The aim is to explore how palladium doping affects the structural and electronic characteristics of Au 38 (SR) 24 nanoclusters.
• Conducted systematic computational investigation
• Analyzed structural, energetic, electronic, and optical properties
• Focused on palladium-doped isomers of Au 38 (SR) 24
• Identified changes in electronic structure due to palladium doping
• Noted variations in optical properties correlated with doping
• Enhanced stability observed in certain isomers of the nanocluster