Stability of gold clusters: molecular-dynamics simulations

Erkoc S.

PHYSICA E, vol.8, no.3, pp.210-218, 2000 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 8 Issue: 3
  • Publication Date: 2000
  • Doi Number: 10.1016/s1386-9477(00)00158-2
  • Journal Name: PHYSICA E
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.210-218
  • Middle East Technical University Affiliated: No


Structural stability and energetics of gold clusters, Au, (n = 3-555), have been investigated by molecular-dynamics simulations. An empirical model potential energy function has been used in the simulations. Stable structures of the microclusters for n = 3-13 have been determined by 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 = 13-555. it has been found that the gold nanoparticles are more stable in the FCC form. (C) 2000 Elsevier Science B.V. All rights reserved.