Structure and reactivity of Ni-n (n=7-14, 19) clusters


BÖYÜKATA M. , Guvenc Z., ÖZÇELİK S., Durmus P., Jellinek J.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol.84, no.2, pp.208-215, 2001 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 84 Issue: 2
  • Publication Date: 2001
  • Doi Number: 10.1002/qua.1323
  • Title of Journal : INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
  • Page Numbers: pp.208-215
  • Keywords: nickel clusters, structure, reactivity, diatomic molecule, molecular dynamics, NICKEL CLUSTERS, DISSOCIATIVE CHEMISORPTION, H-2, D2, DEPENDENCE, DYNAMICS, D-2

Abstract

Results of a computer simulation study of Ni-n (n = 7-14, 19) clusters, their structures, energetics, and reactivity with a D-2 molecule are presented. The clusters are described by an embedded atom potential, whereas the interaction between the molecule and the clusters is modeled by an LEPS (London-Eyring-Polanyi-Sato) potential energy function. The focus is on structures of the dusters and their reactive channels. The total numbers of stable isomers of the clusters are obtained by sampling their phase space, and the isomers' energy spectra are determined. On the reactive side, dissociative chemisorptions cross sections and decay-rate constants are calculated. (C) 2001 John Wiley & Sons, Inc.