WoS İndeksli Yayınlar Koleksiyonu
Permanent URI for this collectionhttps://hdl.handle.net/20.500.12416/8653
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Article Citation - WoS: 18Citation - Scopus: 19Reaction Dynamics of Nin (N=19 and 20) With D2: Dependence on Cluster Size, Temperature and Initial Rovibrational States of the Molecule(World Scientific Publ Co Pte Ltd, 2005) Böyükata, M; Güvenç, ZB; Özçelik, S; Durmus, P; Jellinek, JThe 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.Conference Object Citation - WoS: 12Citation - Scopus: 14Reactions of Small Ni Clusters With a Diatomic Molecule: Md Simulation of D2+nin (n=7-10) Systems(Elsevier Science Bv, 2000) Durmus, P; Böyükata, M; Özçelik, S; Güvenç, ZB; Jellinek, JThe kinetics of the reactions of nickel clusters with a deuterium molecule are studied, Dissociative chemisorption probabilities of the D(2) molecule on the small Ni(n) (n=7-10) clusters are computed by a quasi-classical molecular dynamics computer simulation technique. Structures of the clusters are obtained by an embedded-atom potential, and the interaction between the D(2) and Ni(n) is modelled by an LEPS (London-Eyring-Polanyi-Sato) function (energy surface). This analysis includes the chemisorption probabilities as functions of the impact parameter and of the relative translational energy of the D(2). The corresponding reactive cross-sections for the ground state of the molecule are calculated as functions of the collision energy and the size of the cluster. The role of the size of the clusters is examined. An indirect mechanism to the reaction, which involves formation of molecular adsorption as precursors to dissociative adsorption in the low collision energy region (less than 0.1eV), is observed. Results are discussed by comparing with the other similar theoretical and experimental studies. (C) 2000 Elsevier Science B.V. All rights reserved.