Icosahedral crown gold nanocluster AU43Cu12 with high catalytic activity

Yi Gao, Nan Shao, Yong Pei, Xiao Cheng Zeng

Research output: Contribution to journalArticlepeer-review

113 Scopus citations


Structural and catalytic properties of the gold alloy nanocluster Au 43Cu12: ; are investigated using a density-functional method. In contrast to the pure Au55 nanocluster, which exhibits a low-symmetry C1 structure, the 55-atom "crown gold" nanocluster exhibits a multishell structure, denoted by Au@Cu 12@Au42. with the highest icosahedral group-symmetry. In addition, density functional calculations suggest that this geometric magic-number nanocluster possesses comparable catalytic capability as a small-sized Au10 cluster for the CO oxidation, due in part to their low-coordinated Au atoms on Vertexes. The gold alloy nanocluster also shows higher selectivity for styrene oxidation than the bare Au(111) surface.

Original languageEnglish (US)
Pages (from-to)1055-1062
Number of pages8
JournalNano Letters
Issue number3
StatePublished - Mar 10 2010


  • Crown gold
  • Density-functional theory
  • Gold catalysis
  • Magic-number cluster
  • Selectivity

ASJC Scopus subject areas

  • Bioengineering
  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanical Engineering


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