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Elektronik ve Haberleşme Mühendisliği Bölümü

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Browsing Elektronik ve Haberleşme Mühendisliği Bölümü by Subject "6-Dimensional Quantum Dynamics"

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    Article
    Citation Count: Evecen, M...et al. "Dissociative chemisorption of an H-2 (v,j) molecule on rigid Ni (100) surface: Dependence on surface topologies and initial rovibrational states of the molecules", Chinese Physics Letters, Vol.22, No.2, pp.420-423, (2005).
    Dissociative chemisorption of an H-2 (v,j) molecule on rigid Ni (100) surface: Dependence on surface topologies and initial rovibrational states of the molecules
    (IOP Publishing LTD, 2005) Evecen, Meryem; Böyükata, Mustafa; Çivi, Mehmet; Güvenç, Ziya B.
    The H-2(v,j)+Ni(100) collision system has been studied to understand the effects of the surface sites and initial rovibrational states of the molecule on molecule-surface interactions, by a quasiclassical molecular dynamic simulation method. Dissociative adsorption of an H-2 molecule on the rigid Ni(100) surface is investigated at topologically different three sites of the surface. Interaction between the molecule and Ni surface was described by a London-Eyring Polani-Sato (LEPS) potential. Dissociative chemisorption probabilities of the H-2(v, j) molecule on various sites of the surface are presented as a function of the translation energies between 0.001-1.0eV. The probabilities obtained at each collision site have unique behaviour. At lower collision energies, indirect processes enhance the reactivity, effects of the rotational excitations and impact sites on the reactivity are more pronounced. The results are compared with the available studies, The physical mechanisms underlying the results and quantum effects are discussed.
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    Citation Count: Boyukata, M.; Güvenç, Ziya B., "Molecule-surface interaction: dissociative chemisorption of a D(2) (v=0, j=0) molecule on rigid low index Ni surfaces" Surface Science, Vol.562, No.1-3, pp.183-194, (2004).
    Molecule-surface interaction: dissociative chemisorption of a D(2) (v=0, j=0) molecule on rigid low index Ni surfaces
    (Elsevier Science BV, 2004) Böyükata, M.; Güvenç, Ziya B.
    D(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.