Correlations between the energetics of ZnCd nanoparticles and some of their corresponding bulk properties: molecular-dynamics simulations

Amirouche L., ERKOÇ Ş.

JOURNAL OF CRYSTAL GROWTH, vol.275, 2005 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 275
  • Publication Date: 2005
  • Doi Number: 10.1016/j.jcrysgro.2004.11.058
  • Journal Name: JOURNAL OF CRYSTAL GROWTH
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Middle East Technical University Affiliated: No

Abstract

The structural stability of Zn-50, Cd-50, Zn25Cd25, Zn12Cd38, and Zn38Cd12 nanoparticles has 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 both elemental and mixed clusters. An interesting structural feature of the mixed clusters is that Zn and Cd atoms do not mix, especially at proportions around the corresponding alloy eutectic composition, they come together almost without mixing. (C) 2004 Elsevier B. V. All rights reserved.