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


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

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, cilt.84, sa.2, ss.208-215, 2001 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 84 Konu: 2
  • Basım Tarihi: 2001
  • Doi Numarası: 10.1002/qua.1323
  • Dergi Adı: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
  • Sayfa Sayıları: ss.208-215

Özet

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.