Scopus İndeksli Yayınlar Koleksiyonu

Permanent URI for this collectionhttps://hdl.handle.net/20.500.12416/8651

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Author: search.filters.author.Jellinek, JSubject: search.filters.subject.Diatomic Molecule

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  • Article
    Citation - WoS: 22
    Citation - Scopus: 21
    Structure and Reactivity of Nin (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.
  • Conference Object
    Citation - WoS: 8
    Citation - Scopus: 8
    Dynamics of the D2+ni(100) Collision System: Analysis of the Reactive and Inelastic Channels
    (Wiley-blackwell, 2001) Böyükata, M; Güvenç, ZB; Jackson, B; Jellinek, J
    The 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.