Size evolution of structures and energetics of iron clusters (Fe-n, n <= 36): Molecular dynamics studies using a Lennard-Jones type potential


BÖYÜKATA M. , Borges E., Braga J., Belchior J.

JOURNAL OF ALLOYS AND COMPOUNDS, vol.403, no.1-2, pp.349-356, 2005 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 403 Issue: 1-2
  • Publication Date: 2005
  • Doi Number: 10.1016/j.jallcom.2005.06.008
  • Title of Journal : JOURNAL OF ALLOYS AND COMPOUNDS
  • Page Numbers: pp.349-356
  • Keywords: cluster, iron, Lennard-Jones type potentials, molecular dynamics, ELECTRONIC-STRUCTURE, PHOTOELECTRON-SPECTROSCOPY, MAGNETIC-PROPERTIES, GOLD CLUSTERS, BINDING, COBALT, CARBON, CO

Abstract

Stable structures and energetics of iron clusters, Fe-n (n up to 36), have been investigated by performing molecular dynamics simulations. A Lennard-Jones type pair-potential energy function recently proposed for iron crystal studies [Mohri et al., J. Alloys Compd. 317 (2001) 13] has been used to describe the particle interactions in the simulations. The growing pattern of iron clusters is analyzed via rearrangement collision. The general trends in this pattern are discussed by comparing with recent quantum calculations. Finally, a preferable growth mechanism for Fe, clusters is determined. (c) 2005 Elsevier B.V. All rights reserved.