Structures and energetics of Pd-21-Pd-55 clusters


Karabacak M., Ozcelik S. , Guvenc Z.

SURFACE SCIENCE, vol.532, pp.306-311, 2003 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 532
  • Publication Date: 2003
  • Doi Number: 10.1016/s0039-6028(03)00431-x
  • Title of Journal : SURFACE SCIENCE
  • Page Numbers: pp.306-311

Abstract

Using molecular dynamics and thermal quenching simulations the stable geometrical structures and energies of Pd-n (n = 21-55) clusters are identified. The interaction between the cluster atoms is modeled by an embedded-atom (EA) potential energy surface, Voter and Chen's version. The stable geometrical structures and their minimum energies are obtained from 500 phase space coordinates generated along high-energy trajectories. The internal energies (about T = 2500 K) are above the melting temperature of the Pd-n clusters. The thermal quenching technique is employed to remove slowly the internal kinetic energy of the clusters. Because of this slow minimization process the locally stable isomers are separated from those meta-stable ones. Stability of the clusters is examined by the first and the second energy differences. The average bond lengths are obtained and analyzed as a function of the size of the clusters. (C) 2003 Elsevier Science B.V. All rights reserved.