Energetic and molecular structural properties of small gold clusters

N. Sierralta, L. Rincón, R. Almeida

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


A systematic study of the structural and energetic properties of gold clusters, ranging from monomer to hexamer, is performed. For the calculations, density functional theory is employed, using the B3LYP functional, and the basis set used for the gold atoms is the effective core potential of Stevens, Basch and Krauss (ECP-121G). After exploring the potential energy surface, optimized geometric parameters and energies have been calculated for several stable configurations. With the exception of the hexamer cluster, the results obtained are qualitatively similar to those reported for alkali metal clusters.

Original languageEnglish
Pages (from-to)164-167
Number of pages4
JournalRevista Mexicana de Fisica
Issue numberSUPPL. 3
StatePublished - Nov 2003
Externally publishedYes


  • Density functional theory
  • Electron Core potential
  • Gold clusters
  • Structural properties


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