Molecular-dynamics simulations of gold clusters

Turgut Baştuǧ, Masaru Hirata, Sven Varga, Burkhard Fricke, Şakir Erkoç, Takeshi Mukoyama

Research output: Chapter in Book/Report/Conference proceedingChapter

5 Citations (Scopus)


Structural stability and energetics of gold microclusters Aun (n=313,19-555) have been investigated by molecular-dynamics simulations. A model potential energy function has been parametrized for the gold element by using the dimer interaction potential energy profile of the Au2, which is calculated by relativistic density functional method. Stable structures of the microclusters for (n=3-13) have been determined by a molecular-dynamics simulation. It has been found that gold microclusters prefer to form three-dimensional compact structures. Molecular-dynamics simulations have also been performed for spherical gold clusters generated from fcc crystal structure with sizes (n=19-555 ).

Original languageEnglish
Title of host publicationAdvances in Quantum Chemistry
Number of pages12
Publication statusPublished - Dec 1 2000

Publication series

NameAdvances in Quantum Chemistry
ISSN (Print)0065-3276



  • density functional
  • gold clusters
  • molecular dynamics

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Baştuǧ, T., Hirata, M., Varga, S., Fricke, B., Erkoç, Ş., & Mukoyama, T. (2000). Molecular-dynamics simulations of gold clusters. In Advances in Quantum Chemistry (pp. 353-364). (Advances in Quantum Chemistry; Vol. 37).