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, cilt.84, sa.2, ss.208-215, 2001 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 84 Sayı: 2
  • Basım Tarihi: 2001
  • Doi Numarası: 10.1002/qua.1323
  • Dergi Adı: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.208-215
  • Anahtar Kelimeler: nickel clusters, structure, reactivity, diatomic molecule, molecular dynamics, NICKEL CLUSTERS, DISSOCIATIVE CHEMISORPTION, H-2, D2, DEPENDENCE, DYNAMICS, D-2
  • Yozgat Bozok Üniversitesi Adresli: Evet

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.