Structure evolution of gold cluster anions between the planar and cage structures by isoelectronic substitution: Aun̄ (n = 13-15) and MAun̄ (n = 12-14; M = Ag, Cu)

Rhitankar Pal, Lei Ming Wang, Wei Huang, Lai Sheng Wang, Xiao Cheng Zeng

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Abstract

The structural and electronic effects of isoelectronic substitution by Ag and Cu atoms on gold cluster anions in the size range between 13 and 15 atoms are studied using a combination of photoelectron spectroscopy and first-principles density functional calculations. The most stable structures of the doped clusters are compared with those of the undoped Au clusters in the same size range. The joint experimental and theoretical study reveals a new C3v symmetric isomer for Au13̄, which is present in the experiment, but has hitherto not been recognized. The global minima of Au14̄ and Au15̄ are resolved on the basis of comparison between experiment and newly computed photoelectron spectra that include spin-orbit effects. The coexistence of two isomers for Au15̄ is firmly established with convincing experimental evidence and theoretical calculations. The overall effect of the isoelectronic substitution is minor on the structures relative to those of the undoped clusters, except that the dopant atoms tend to lower the symmetries of the doped clusters.

Original languageEnglish (US)
Article number054306
JournalJournal of Chemical Physics
Volume134
Issue number5
DOIs
StatePublished - Feb 7 2011

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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