Browsing by Author "Durmus, P"

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Citation - WoS: 18
Citation - Scopus: 19
Reaction dynamics of Ni(n) (n=19 and 20) with D(2): 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, J
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.
Citation - WoS: 12
Citation - Scopus: 14
Reactions of small Ni clusters with a diatomic molecule: MD simulation of D(2)+Ni(n) (n=7-10) systems
(Elsevier Science Bv, 2000) Durmus, P; Böyükata, M; Özçelik, S; Güvenç, ZB; Jellinek, J
The 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.
Citation - WoS: 3
Citation - Scopus: 5
Reactivity of the Ni(n)(T) (n=54,55,56) clusters with D(2)(v,j) molecule: molecular dynamics simulations
(Elsevier Science Bv, 2004) Özçelik, S; Güvenç, ZB; Durmus, P; Jellinek, J
The reactive channel of the D(2) (v, j) + Ni(n) (T) (n = 54, 55, 56) collision system is studied via quasiclassical molecular dynamics simulations. The cluster is described using an embedded-atom potential, and the interaction between the molecule and the cluster is modeled by a LEPS (London-Eyring-Polanyi-Sato) potential energy function. Dissociative chemisorption probabilities are computed as functions of the impact parameter and the collision energy, and are used to evaluate the reaction cross-sections. Effects of the initial rovibrational states of the molecule and the temperatures of the clusters on the reactive channel are analyzed. Reaction rate constants are also computed and compared with those measured experimentally. (C) 2004 Elsevier B.V. All rights reserved.
Citation - WoS: 21
Citation - Scopus: 20
Structure and reactivity of Ni(n) (n=7-14, 19) clusters
(Wiley, 2001) Böyükata, M; Güvenç, ZB; Özçelik, S; Durmus, P; Jellinek, J
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.