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dc.contributor.authorGüvenç, Z. B.en_US
dc.contributor.authorGüvenç, D.en_US
dc.date.accessioned2016-02-08T10:30:20Z
dc.date.available2016-02-08T10:30:20Z
dc.date.issued2003en_US
dc.identifier.issn0039-6028
dc.identifier.urihttp://hdl.handle.net/11693/24502
dc.description.abstractInteractions of H atom beams with (D+H)-covered Ni(100) surfaces are simulated at saturation level of 0.93 monolayer using quasi-classical microcanonical trajectory method. The Ni substrate is treated as a non-rigid multilayer slab using an embedded-atom method. The model many-body potential energy surface London-Eyring-Polanyi-Sato used to characterize the interactions between H-H and H-Ni(100) systems parameterized by fitting to the results of detailed total-energy calculations based on density functional theory. Since most of the incident H atoms trap to form hot atoms, reactions between the projectile atom and adsorbates are mainly due to the hot atom process. Results of a linear behavior of the total HD and quadratic behavior of the D2 yields with the initial D coverage, in addition, significantly low secondary reactions between the adsorbates are found to be in good agreement with the experiment. In addition distributions of the rotational states of the product molecules, molecular desorption angles, vibrational states of the product molecules, molecular formation and desorption time, total and translational energies of the product molecules are also calculated as functions of different H and D coverages on the surface. © 2003 Elsevier Science B.V. All rights reserved.en_US
dc.language.isoEnglishen_US
dc.source.titleSurface Scienceen_US
dc.relation.isversionofhttp://dx.doi.org/10.1016/S0039-6028(03)00302-9en_US
dc.subjectAtom-solid interactionsen_US
dc.subjectDeuteriumen_US
dc.subjectHydrogen atomen_US
dc.subjectMetallic surfacesen_US
dc.subjectNickelen_US
dc.titleHydrogen recombination on a mixed adsorption layer at saturation on a metal surface: H → (D + H)sat + Ni(100)en_US
dc.typeArticleen_US
dc.departmentDepartment of Mathematicsen_US
dc.citation.spage11en_US
dc.citation.epage22en_US
dc.citation.volumeNumber529en_US
dc.citation.issueNumber1-2en_US
dc.identifier.doi10.1016/S0039-6028(03)00302-9en_US


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