Elektronik ve Haberleşme Mühendisliği Bölümü Yayın Koleksiyonu
Permanent URI for this collectionhttps://hdl.handle.net/20.500.12416/260
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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.Article Effects of molecular rovibrational states and surface topologies for molecule-surface interaction: Chemisorption dynamics of D(2) collision with rigid Ni surfaces(Springer, 2006) Böyükata, Mustafa; Güvenç, Ziya B.A quasiclassical and micro-canonical molecular dynamic simulation techniques have been applied for D(2)(v,j) + Ni-surface collision systems. Dissociative adsorptions of a D(2) 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 D(2)(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.