(Figure Presented) Perfect bonding: A global search is performed for the lowest-energy structures of a series of gold-based bimetallic clusters MAu n (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.
- Cluster compounds
- Density functional calculations
- Electronic structure
- Global minimum
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Physical and Theoretical Chemistry