A global search of highly stable gold-covered bimetallic clusters M@Au n (n = 8-17): Endohedral gold clusters

Yi Gao, Satya Bulusu, Xiao Cheng Zeng

Research output: Contribution to journalArticle

76 Scopus citations


(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.

Original languageEnglish (US)
Pages (from-to)2275-2278
Number of pages4
Issue number11
StatePublished - Nov 13 2006



  • Cluster compounds
  • Density functional calculations
  • Electronic structure
  • Global minimum
  • Gold

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

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