A Global Search of Highly Stable Gold‐Covered Bimetallic Clusters M@Aun (n=8–17): Endohedral Gold Clusters

Perfect bonding: A global search is performed for the lowest-energy structures of a series of gold-based bimetallic clusters MAun (n=8–17), all satisfying the 18-electron rule. Starting from n=9, the hetero-metal atom (M) prefers to be entirely covered by gold atoms Aun to attain the lowest-energy structure. W@Au12, Zr@Au14, Sc@Au15, and Y@Au15 are the “magic-number” clusters, having the highest binding energy per atom and the largest HOMO–LUMO gap.