Structural features and energetics of Znn-mCdm (n=7,8) microclusters and Zn-50, Cd-50, and Zn25Cd25 nanoparticles: Molecular-dynamics simulations

Amirouche L., Erkoc S.

PHYSICAL REVIEW A, vol.68, no.4, 2003 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 68 Issue: 4
  • Publication Date: 2003
  • Doi Number: 10.1103/physreva.68.043203
  • Journal Name: PHYSICAL REVIEW A
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Middle East Technical University Affiliated: No

Abstract

The structural features and energetics of Znn-mCdm (n = 7,8) microclusters and Zn-50, Cd-50, and Zn25Cd25 nanoparticles have been investigated by performing molecular-dynamics computer simulations using a recently developed empirical many-body potential-energy function. The most stable structures were found to be compact and three-dimensional for all elemental and mixed clusters. An interesting structural feature of the mixed clusters is that Zn and Cd atoms do not mix in mixed clusters; they come together almost without mixing.