Monte Carlo computer simulation of copper clusters


Erkoc S., Shaltaf R.

PHYSICAL REVIEW A, vol.60, no.4, pp.3053-3057, 1999 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 60 Issue: 4
  • Publication Date: 1999
  • Doi Number: 10.1103/physreva.60.3053
  • Journal Name: PHYSICAL REVIEW A
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.3053-3057
  • Middle East Technical University Affiliated: Yes

Abstract

We have investigated the structural stability and energetics for small copper clusters, Cu-n (n=3,...,55) by using a Monte Carlo technique at room temperature (T=300 K). In the simulation we have adopted two approaches; one of them was optimizing the cluster from a random configuration as a starting point, and the other was optimizing the cluster by adding one atom randomly to an optimized geometry. The empirical potential-energy function proposed by Erkoc has been used, which contains two-body atomic interactions. It has been found that the fivefold symmetry appears in all the clusters with the number of atoms n greater than or equal to 7, and the icosahedral structure dominates in the clusters with the number of atoms n greater than or equal to 13. [S1050-2947(99)01810-7].