Molecular-dynamics study of possible packing sequence of medium size gold clusters: Au-2-Au-43


BÖYÜKATA M.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, vol.33, no.1, pp.182-190, 2006 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 33 Issue: 1
  • Publication Date: 2006
  • Doi Number: 10.1016/j.physe.2006.02.002
  • Title of Journal : PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
  • Page Numbers: pp.182-190
  • Keywords: gold clusters, empirical potentials, molecular dynamics, POTENTIAL-ENERGY FUNCTION, LENNARD-JONES CLUSTERS, GLOBAL OPTIMIZATION, PHOTOELECTRON-SPECTROSCOPY, ENERGETICS, MINIMA, AU, AG, PARTICLES, STABILITY

Abstract

Growing pattern, structural stability, energetics and magic sizes of gold clusters, Au-n (n = 2-43), have been investigated by using molecular-dynamics simulations. Starting from the dimer configuration, following rearrangement collision of the system in fusion process, and absorbing its energy step by step up to 0 K, possible stable structures of the clusters have been identified via an empirical model potential energy function. It has been found that gold clusters prefer to form three-dimensional compact structures and five-fold symmetry appears on the spherical medium clusters. This approach serves an efficient alternative to the growing path determination and the global optimization techniques. (c) 2006 Elsevier B.V. All rights reserved.