From Exposed to Encapsulated: Structural Evolution and Enhanced Stability of Sn-Doped Gold Clusters, SnAu n (n = 2–20), Revealed by DFT
A systematic density functional theory (DFT) investigation was conducted to explore the geometric evolution, electronic properties, and relative stability of tin-doped gold clusters SnAun (n = 2–20). The lowest-energy structures were identified using the CALYPSO structure prediction method and refined at the B3PW91/LAN...