WoS İndeksli Yayınlar Koleksiyonu
Permanent URI for this collectionhttps://hdl.handle.net/20.500.12416/8653
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Article Citation - WoS: 7Citation - Scopus: 8Molecule-Surface Interaction: Dissociative Chemisorption of a D2 (V=0, J=0) Molecule on Rigid Low Index Ni Surfaces(Elsevier Science Bv, 2004) Böyükata, M; Güvenç, ZBD(2) + Ni-surface collision system has been studied by a quasiclassical molecular dynamic simulation method. Dissociative adsorption of a D(2) molecule on rigid Ni(1 0 0), Ni(1 1 0) and Ni(1 1 1) surfaces are investigated. Interactions between the molecule and Ni surfaces were described by a LEPS potential. The contour plots of the LEPS function is presented as functions of the distances between the center of mass of the D(2) and surface, and between the two deuterium atoms (D-D) for topologically different sites of the surfaces. Dissociative chemisorption probabilities of the D(2) (nu = 0, j = 0) molecule on various sites of the surfaces are presented for different translation energies between 0.001 and 1.0 eV. The probabilities obtained at each collision site have unique behavior. At low collision energies indirect processes enhance the reactivity. The results are compared with the available studies. The physical mechanisms underlying the results are discussed. (C) 2004 Elsevier B.V. All rights reserved.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.