A DFT-based study of the low-energy electronic structures and properties of small gold clusters

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Gold clusters Aun of size n = 2-12 atoms were studied by the density-functional theory with an ab-initio pseudopotential and a generalized gradient approximation. Geometry optimizations starting from a number of initial candidate geometries were performed for each cluster size, so as to determine a number of possible low-energy isomers for each size. Along with the lowest-energy structures, metastable structures were obtained for many cluster sizes. Interestingly, a metastable planar zigzag arrangement of Au atoms was obtained for every cluster size n ≥ 5. The stable electronic structure, binding energy, relative stability and HOMO-LUMO gap for the lowest-energy isomer were calculated for each cluster size. Variation of the electronic properties with size is investigated in this paper and compared with experimental results and other calculations.

Original languageEnglish (US)
Pages (from-to)421-426
Number of pages6
JournalStructural Chemistry
Issue number4
StatePublished - Aug 1 2005
Externally publishedYes



  • Ab-initio
  • Density-functional theory (DFT)
  • Gold nanoclusters

ASJC Scopus subject areas

  • Chemistry(all)
  • Structural Biology

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