Reactivity of the Ni(n)(T) (n=54,55,56) clusters with D(2)(v,j) molecule: molecular dynamics simulations

Ozcelik S., Guvenc Z., Durmus P., Jellinek J.

SURFACE SCIENCE, vol.566, pp.377-382, 2004 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 566
  • Publication Date: 2004
  • Doi Number: 10.1016/j.susc.2004.05.074
  • Journal Name: SURFACE SCIENCE
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.377-382


The reactive channel of the D(2) (v, j) + Ni(n) (T) (n = 54, 55, 56) collision system is studied via quasiclassical molecular dynamics simulations. The cluster is described using an embedded-atom potential, and the interaction between the molecule and the cluster is modeled by a LEPS (London-Eyring-Polanyi-Sato) potential energy function. Dissociative chemisorption probabilities are computed as functions of the impact parameter and the collision energy, and are used to evaluate the reaction cross-sections. Effects of the initial rovibrational states of the molecule and the temperatures of the clusters on the reactive channel are analyzed. Reaction rate constants are also computed and compared with those measured experimentally. (C) 2004 Elsevier B.V. All rights reserved.