Atom metal surface interaction

ivATOM METAL SURFACE INTERACTION(PhD. Thesis)Can Doğan VURDUGAZI UNIVERSITYINSTITUTE OF SCIENCE AND TECHNOLOGYJanuary 2006ABSTRACTIn this study, reaction dynamics of gas-phase H(or D) atom with D(or H) atomsadsorbed onto Cu(111) surface has been studied by a quasi-classical moleculardynamics study. To simulate H(D)-->D(H)+Cu(111) system at 30 K and 94 Ksurface temperatures; D(or H) adsorbates were distributed randomly on thesurface of Cu(111) to form 0,50, 0,28 and 0,18 monolayer of coverages. Theinteraction of this system is computed by a LEPS function. LEPS parametershave been found by using the energy values which were calculated by a density-functional theory ?DFT? method and the generalized gradient approximationGGA for the exchange-correlation energy for various configurations of one andtwo hydrogen atoms on the Cu(111) surface. At these temperatures andcoverage rates probabilities of the reaction time, rotational, vibrational, totaland translational energies belonging to the products which are H2, D2, and HDformations via hot-atom and Eley-Redial mechanisms have been computed. Inaddition, various processes; a trapping onto the surface, inelastic reflection ofthe incident projectile and penetration of the adsorbate or projectile atom intothe slab are analyzed. The dependence of this mechanism on isotopicreplacement and surface temperature has been examined, and significantcontributions of the hot-atom pathways for the product formations are observed.Science Code : 202Key Words : Adsorption, Molecular Dynamics, PESPage Number : 85: Prof. Dr. Süleyman ÖZÇELİKAdviser