Scopus İndeksli Yayınlar Koleksiyonu
Permanent URI for this collectionhttps://hdl.handle.net/20.500.12416/8651
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Conference Object Citation - WoS: 3Citation - Scopus: 5Reactivity of the Nin(T) (N=54,55,56) Clusters With D2(V,j) Molecule: Molecular Dynamics Simulations(Elsevier Science Bv, 2004) Özçelik, S; Güvenç, ZB; Durmus, P; Jellinek, JThe 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.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.Article Citation - WoS: 10Citation - Scopus: 9Hydrogen Recombination on a Mixed Adsorption Layer at Saturation on a Metal Surface: H→(D+h)sat+ni(Elsevier, 2003) Güvenç, ZB; Güvenç, DInteractions of H atom beams with (D + H)-covered Ni(1 0 0) surfaces are simulated at saturation level of 0.93 monolayer using quasi-classical microcanonical trajectory method. The Ni substrate is treated as a non-rigid multilayer slab using an embedded-atom method. The model many-body potential energy surface London-Eyring-Polanyi-Sato used to characterize the interactions between H-H and H-Ni(1 0 0) systems parameterized by fitting to the results of detailed total-energy calculations based on density functional theory. Since most of the incident H atoms trap to form hot atoms, reactions between the projectile atom and adsorbates are mainly due to the hot atom process. Results of a linear behavior of the total HD and quadratic behavior of the D-2 yields with the initial D coverage, in addition, significantly low secondary reactions between the adsorbates are found to be in good agreement with the experiment. In addition distributions of the rotational states of the product molecules, molecular desorption angles, vibrational states of the product molecules, molecular formation and desorption time, total and translational energies of the product molecules are also calculated as functions of different H and D coverages on the surface. (C) 2003 Elsevier Science B.V. All rights reserved.Conference Object Citation - WoS: 8Citation - Scopus: 8Dynamics of the D2+ni(100) Collision System: Analysis of the Reactive and Inelastic Channels(Wiley-blackwell, 2001) Böyükata, M; Güvenç, ZB; Jackson, B; Jellinek, JThe reactive and scattering channels of the D(2)(v, j) + Ni(100) collision system are studied using quasiclassical molecular dynamics simulations. The interaction between the D(2) and the atoms of the surface is modeled by a LEPS (London-Eyring-Polani-Sato) potential energy function. The molecule is aimed at three different impact sites (atop, bridge, and center) of a rigid Ni(100) surface along the normal direction with various collision energies less than or equal to1.0 eV. Dissociative chemisorption probabilities are computed for different rotational states of the molecule. Probability distributions of the final rovibrational states of the ground-state Dp molecule scattered from those impact sites are also computed as a function of the collision energy. Higher collision energy results in excitation of higher rotational and/or vibrational states of the scattered molecule. At collision energies below 0.1 eV an indirect dissociation mechanism (through molecular adsorption) dominates the reaction. (C) 2001 John Wiley & Sons, Inc.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.