Molecular Dynamics study of palladium clusters: Size dependent analysis of structural stabilities and energetics of Pd(n) (n <= 40) via a Lennard-Jones type potential


BÖYÜKATA M. , Belchior J. C.

CROATICA CHEMICA ACTA, vol.81, no.2, pp.289-297, 2008 (Journal Indexed in SCI) identifier

  • Publication Type: Article / Article
  • Volume: 81 Issue: 2
  • Publication Date: 2008
  • Title of Journal : CROATICA CHEMICA ACTA
  • Page Numbers: pp.289-297

Abstract

Possible stable structures and energetics of palladium clusters, Pd(n) (n = 2-40), have been investigated by performing molecular-dynamics simulations based on a Lennard-Jones type pair-potential. To determine a preferable growth mechanism, the growing pattern of Pd(n) clusters was analyzed via rearrangement collisions and the simple quenching technique. Main observed results are that palladium clusters prefer three-dimensional structures and spherical clusters of medium size appear to have five-fold symmetry. The results are compared with those from previous theoretical studies.