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Eley-Rideal and hot atom reactions between hydrogen atoms on Ni(100): electronic structure and quasiclassical studies

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dc.contributor.author Güvenç, Ziya B.
dc.contributor.author Sha, Xianwei
dc.contributor.author Jackson, Bret
dc.date.accessioned 2020-04-10T12:55:53Z
dc.date.available 2020-04-10T12:55:53Z
dc.date.issued 2001-11-15
dc.identifier.citation Güvenç, Ziya B.; Sha, XW.; Jackson B., "Eley-Rideal and hot atom reactions between hydrogen atoms on Ni(100): electronic structure and quasiclassical studies" Journal of Chemical Physics, Vol.115, No.19, pp.9018-9027, (2001). tr_TR
dc.identifier.issn 0021-9606
dc.identifier.uri http://hdl.handle.net/20.500.12416/3062
dc.description.abstract The reactions of gas-phase H (or D) atoms with D (or H) atoms adsorbed onto a Ni(100) surface are studied. Electronic structure calculations based on density functional theory are used to examine the interaction of H atoms with the Ni(100) surface, as well as the interactions between two H atoms near the metal surface. A model potential-energy surface based on ideas from effective medium theory is fit to the results of these electronic structure calculations. Quasiclassical trajectory methods are used to simulate the interaction of low energy H and D atom beams with H and D-covered Ni(100) surfaces. It is found that hot-atom processes dominate the formation of molecular hydrogen. The distribution of energy in the product molecules is examined with regard to the various pathways available for reaction. The initial adsorbate coverage is varied and is shown to control the relative amounts of reflection, reaction, sticking, and subsurface penetration. Our results are compared with those from similar studies on Cu(111) and available experimental data for Ni(100). (C) 2001 American Institute of Physics. tr_TR
dc.language.iso eng tr_TR
dc.publisher Amer Inst Physics tr_TR
dc.relation.isversionof 10.1063/1.1414374 tr_TR
dc.rights info:eu-repo/semantics/closedAccess tr_TR
dc.subject Gaseous H-Atoms tr_TR
dc.subject Total-Energy Calculations tr_TR
dc.subject Wave Basis-Set tr_TR
dc.subject Gas-Phase tr_TR
dc.subject First-Principles tr_TR
dc.subject Metal-Surfaces tr_TR
dc.subject Recombinative Desorption tr_TR
dc.subject State Distributions tr_TR
dc.subject Molecular-Dynamics tr_TR
dc.subject Cu(111) Surfaces tr_TR
dc.title Eley-Rideal and hot atom reactions between hydrogen atoms on Ni(100): electronic structure and quasiclassical studies tr_TR
dc.type article tr_TR
dc.relation.journal Journal of Chemical Physics tr_TR
dc.identifier.volume 115 tr_TR
dc.identifier.issue 19 tr_TR
dc.identifier.startpage 9018 tr_TR
dc.identifier.endpage 9027 tr_TR
dc.contributor.department Çankaya Ünversitesi, Mühendislik Fakültesi, Elektronik ve Haberleşme Mühendisliği Bölümü tr_TR


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