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H(D) -> D(H)+Cu(111) collision system: Molecular dynamics study of surface temperature effects

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dc.contributor.author Vurdu, Can D.
dc.contributor.author Güvenç, Ziya B.
dc.date.accessioned 2017-02-15T09:00:18Z
dc.date.available 2017-02-15T09:00:18Z
dc.date.issued 2011-04-28
dc.identifier.citation Vurdu, C.D., Güvenç, Z.B. (2011). H(D) -> D(H)+Cu(111) collision system: Molecular dynamics study of surface temperature effects. Journal of Chemical Physics, 134(16). http://dx.doi.org/10.1063/1.3583811 tr_TR
dc.identifier.issn 0021-9606
dc.identifier.uri http://hdl.handle.net/20.500.12416/1252
dc.description.abstract All the channels of the reaction dynamics of gas-phase H (or D) atoms with D (or H) atoms adsorbed onto a Cu(111) surface have been studied by quasiclassical constant energy molecular dynamics simulations. The surface is flexible and is prepared at different temperature values, such as 30 K, 94 K, and 160 K. The adsorbates were distributed randomly on the surface to create 0.18 ML, 0.28 ML, and 0.50 ML of coverages. The multi-layer slab is mimicked by a many-body embedded-atom potential energy function. The slab atoms can move according to the exerted external forces. Treating the slab atoms non-rigid has an important effect on the dynamics of the projectile atom and adsorbates. Significant energy transfer from the projectile atom to the surface lattice atoms takes place especially during the first impact that modifies significantly the details of the dynamics of the collisions. Effects of the different temperatures of the slab are investigated in this study. Interaction between the surface atoms and the adsorbates is modeled by a modified London-Eyring-Polanyi-Sato (LEPS) function. The LEPS parameters are determined by using the total energy values which were calculated by a density functional theory and a generalized gradient approximation for an exchange-correlation energy for many different orientations, and locations of one-and two-hydrogen atoms on the Cu(111) surface. The rms value of the fitting procedure is about 0.16 eV. Many different channels of the processes on the surface have been examined, such as inelastic reflection of the incident hydrogen, subsurface penetration of the incident projectile and adsorbates, sticking of the incident atom on the surface. In addition, hot-atom and Eley-Rideal direct processes are investigated. The hot-atom process is found to be more significant than the Eley-Rideal process. Furthermore, the rate of subsurface penetration is larger than the sticking rate on the surface. In addition, these results are compared and analyzed as a function of the surface temperatures. tr_TR
dc.language.iso eng tr_TR
dc.publisher Amer Inst Physics tr_TR
dc.relation.isversionof 10.1063/1.3583811 tr_TR
dc.rights info:eu-repo/semantics/openAccess
dc.subject Hot-Atom Reactions tr_TR
dc.subject Eley-Rideal Dynamics tr_TR
dc.subject H-Atoms tr_TR
dc.subject Gas-Phase tr_TR
dc.subject Hydrogen Recombination tr_TR
dc.subject Metal-Surface tr_TR
dc.subject D(H)-Covered CU(111) tr_TR
dc.subject State Distributions tr_TR
dc.subject PT(111) Surfaces tr_TR
dc.subject Abstraction tr_TR
dc.title H(D) -> D(H)+Cu(111) collision system: Molecular dynamics study of surface temperature effects tr_TR
dc.type article tr_TR
dc.relation.journal Journal of Chemical Physics tr_TR
dc.identifier.volume 134 tr_TR
dc.identifier.issue 16 tr_TR
dc.contributor.department Çankaya Üniversitesi, Mühendislik Fakültesi, Elektronik ve Haberleşme Mühendisliği tr_TR


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