Scopus İndeksli Yayınlar Koleksiyonu
Permanent URI for this collectionhttps://hdl.handle.net/20.500.12416/8651
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Conference Object Citation - WoS: 1Citation - Scopus: 2Effects of Molecular Rovibrational States and Surface Topologies for Molecule-Surface Interaction: Chemisorption Dynamics of D2 Collision With Rigid Ni Surfaces(Sociedade Brasileira de Fisica, 2006) Böyükata, M.; Güvenç, Z.B.A quasiclassical and micro-canonical molecular dynamic simulation techniques have been applied for D2(v, j) + Ni-surface collision systems. Dissociative adsorptions of a D2 molecule on the rigid low index (100), (110) and (111), surfaces of the nickel are investigated to understand the effects of the different surfaces, impact sites and the initial rovibrational states of the molecule on molecule-surface collisions. Interactions between the molecule and the Ni surfaces are mimicked by a LEPS potential. Dissociative chemisorption probabilities of the D2(v, j) Molecule (for the vibrational (v) = 0 and rotational (j) = 0, 1, 3, 10, and for the v = 1, j = 0 states on different impact sites of the surfaces) are presented for the translation energies between 0.001 and 1.0 eV. The probabilities obtained at each collision site have unique behavior for the colliding molecule which is moving along the surface normal direction. It has been observed that at the low collision energies the indirect processes (steering effects) enhance the reactivity on the surfaces. The results are compared to the related studies in the literature.Article Citation - WoS: 22Citation - Scopus: 21Structure and Reactivity of Nin (n=7-14, 19) Clusters(Wiley, 2001) Böyükata, M; Güvenç, ZB; Özçelik, S; Durmus, P; Jellinek, JResults 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.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.