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Reaction dynamics of Ni(n) (n=19 and 20) with D(2): Dependence on cluster size, temperature and initial rovibrational states of the molecule

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dc.contributor.author Böyükata, Mustafa
dc.contributor.author Güvenç, Büşra
dc.contributor.author Özçelik, Süleyman
dc.contributor.author Durmuş, Perihan
dc.contributor.author Jellinek, Julius
dc.date.accessioned 2020-04-16T21:08:08Z
dc.date.available 2020-04-16T21:08:08Z
dc.date.issued 2005-02
dc.identifier.citation Boyukata, M...et.al., "Reaction dynamics of Ni(n) (n=19 and 20) with D(2): Dependence on cluster size, temperature and initial rovibrational states of the molecule", International Journal Of Modern Physics C, Vol.16, No.2, pp.295-308, (2005). tr_TR
dc.identifier.issn 0129-1831
dc.identifier.uri http://hdl.handle.net/20.500.12416/3244
dc.description.abstract The Ni(n)(n = 19, 20) + D2(v, j) collision systems have been studied to investigate the dependence of cluster reactivity on the cluster temperature and the initial rovibrational states of the molecule using quasiclassical molecular dynamics simulations. The clusters are described by an embedded atom potential, whereas the interaction between the molecule and the cluster is modeled by a LEPS (London-Eyring-Polani-Sato) potential energy function. Reaction (dissociative adsorption) cross-sections are computed as functions of the collision energy for different initial rovibrational states of the molecule and for different temperatures of the clusters. Rovibrational, temperature and size-dependent rate constants are also presented, and the results are compared with earlier studies. Initial vibrational excitation of the molecule increases the reaction cross-section more efficiently than the initial rotational excitation. The reaction cross-sections strongly depend on the collision energies below 0.1 eV. tr_TR
dc.language.iso eng tr_TR
dc.publisher World Scientific Publ CO PTE LTD tr_TR
dc.relation.isversionof 10.1142/S0129183105007108 tr_TR
dc.rights info:eu-repo/semantics/closedAccess tr_TR
dc.subject Nickel Clusters tr_TR
dc.subject Structure tr_TR
dc.subject Reactivity tr_TR
dc.subject Molecule tr_TR
dc.subject MD Simulations tr_TR
dc.subject Deuterium Molecule tr_TR
dc.subject Chemisorption tr_TR
dc.subject Dissociation tr_TR
dc.title Reaction dynamics of Ni(n) (n=19 and 20) with D(2): Dependence on cluster size, temperature and initial rovibrational states of the molecule tr_TR
dc.type article tr_TR
dc.relation.journal International Journal Of Modern Physics C tr_TR
dc.identifier.volume 16 tr_TR
dc.identifier.issue 2 tr_TR
dc.identifier.startpage 295 tr_TR
dc.identifier.endpage 308 tr_TR
dc.contributor.department Çankaya Üniversitesi, Mühendislik Fakültesi, Elektronik ve Haberleşme Mühendisliği Bölümü tr_TR


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