Gold-caged metal clusters with large HOMO-LUMO gap and high electron affinity

Yi Gao, Satya Bulusu, Xiao Cheng Zeng

Research output: Contribution to journalArticlepeer-review

117 Scopus citations


We report a series of isoelectronic gold-caged metal clusters, M@Au14 (M = Zr, Hf), and anion clusters, M@Au14- (M = Sc, Y), all having a calculated HOMO-LUMO gap larger than the well-known tetrahedral cluster Au20-the 3D metal cluster with a very large measured HOMO-LUMO gap (1.77 eV). The clusters M@Au14 (M = Sc, Y) also exhibit a calculated electron affinity (EA) and vertical detachment energy (VDE) not only higher than the "superhalogen" icosahedral Al13 cluster but also possibly even higher than a Cl atom which has the highest (measured) elemental EA or VDE (3.61 eV).

Original languageEnglish (US)
Pages (from-to)15680-15681
Number of pages2
JournalJournal of the American Chemical Society
Issue number45
StatePublished - Nov 16 2005

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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