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Reactions of small Ni clusters with a diatomic molecule: MD simulation of D(2)+Ni(n) (n=7-10) systems

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dc.contributor.author Durmuş, Perihan
dc.contributor.author Böyükata, Mustafa
dc.contributor.author Özçelik, Süleyman
dc.contributor.author Güvenç, Ziya B.
dc.contributor.author Jellinek, Julius
dc.date.accessioned 2020-04-01T19:51:15Z
dc.date.available 2020-04-01T19:51:15Z
dc.date.issued 2000-05-20
dc.identifier.citation Durmus, P...et al., "Reactions of small Ni clusters with a diatomic molecule: MD simulation of D(2)+Ni(n) (n=7-10) systems", 18th European Conference on Surface Science (ECOSS 18), Vol. 454, pp. 310-315, (2000). tr_TR
dc.identifier.issn 0039-6028
dc.identifier.uri http://hdl.handle.net/20.500.12416/2819
dc.description.abstract The 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. tr_TR
dc.language.iso eng tr_TR
dc.relation.isversionof 10.1016/S0039-6028(00)00219-3 tr_TR
dc.rights info:eu-repo/semantics/closedAccess tr_TR
dc.subject Chemisorption tr_TR
dc.subject Clusters tr_TR
dc.subject Computer Simulations tr_TR
dc.subject Molecular Dynamics tr_TR
dc.subject Nickel tr_TR
dc.subject Semi-Empirical Models and Model Calculations tr_TR
dc.title Reactions of small Ni clusters with a diatomic molecule: MD simulation of D(2)+Ni(n) (n=7-10) systems tr_TR
dc.type conferenceObject tr_TR
dc.type article tr_TR
dc.relation.journal 18th European Conference on Surface Science (ECOSS 18) tr_TR
dc.identifier.volume 454 tr_TR
dc.identifier.startpage 310 tr_TR
dc.identifier.endpage 315 tr_TR
dc.contributor.department Çankaya Üniversitesi, Mühendislik Fakültesi, Bilgisayar Mühendisliği Bölümü tr_TR


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