Reaction dynamics of Ni(n) (n=19 and 20) with D(2): Dependence on cluster size, temperature and initial rovibrational states of the molecule

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

INTERNATIONAL JOURNAL OF MODERN PHYSICS C, cilt.16, sa.2, ss.295-308, 2005 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 16 Sayı: 2
  • Basım Tarihi: 2005
  • Doi Numarası: 10.1142/s0129183105007108
  • Dergi Adı: INTERNATIONAL JOURNAL OF MODERN PHYSICS C
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.295-308
  • Anahtar Kelimeler: nickel clusters, structure, reactivity, molecule, MD simulations, deuterium molecule, chemisorption, dissociation, DISSOCIATION DYNAMICS, NI(111) SURFACES, PALLADIUM CLUSTERS, NICKEL CLUSTERS, METAL-CLUSTERS, H-2, HYDROGEN, D2, SYSTEMS, DEUTERIUM
  • Yozgat Bozok Üniversitesi Adresli: Evet

Özet

The Ni(n)(n = 19, 20) + D2(v, j) collision systems have been studied to investigate the dependence of cluster reactivity on the cluster temperature and the initial rovibrational states of the molecule using quasiclassical molecular dynamics simulations. The clusters are described by an embedded atom potential, whereas the interaction between the molecule and the cluster is modeled by a LEPS (London-Eyring-Polani-Sato) potential energy function. Reaction (dissociative adsorption) cross-sections are computed as functions of the collision energy for different initial rovibrational states of the molecule and for different temperatures of the clusters. Rovibrational, temperature and size-dependent rate constants are also presented, and the results are compared with earlier studies. Initial vibrational excitation of the molecule increases the reaction cross-section more efficiently than the initial rotational excitation. The reaction cross-sections strongly depend on the collision energies below 0.1 eV.