Molecular-dynamics simulations of gold clusters

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

Research output: Chapter in Book/Report/Conference proceedingChapter

5 Citations (Scopus)

Abstract

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
Pages353-364
Number of pages12
Volume37
Publication statusPublished - 2000

Publication series

NameAdvances in Quantum Chemistry
Volume37
ISSN (Print)00653276

Fingerprint

Gold
Molecular dynamics
gold
molecular dynamics
Computer simulation
simulation
potential energy
Potential energy functions
structural stability
Potential energy
Dimers
Crystal structure
dimers
crystal structure
profiles
interactions

Keywords

  • 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 (Vol. 37, pp. 353-364). (Advances in Quantum Chemistry; Vol. 37).

Molecular-dynamics simulations of gold clusters. / Baştuǧ, Turgut; Hirata, Masaru; Varga, Sven; Fricke, Burkhard; Erkoç, Şakir; Mukoyama, T.

Advances in Quantum Chemistry. Vol. 37 2000. p. 353-364 (Advances in Quantum Chemistry; Vol. 37).

Research output: Chapter in Book/Report/Conference proceedingChapter

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