Molecule crystal/cluster surface interactions

MOLECUL CRYSTAL/CLUSTER SURFASE INTERACTIONS (Ph.D. Thesis) Mustafa BÖYÜKATA GAZİ UNIVERSITY ISTITUTE OF SCIENCE AND TECHNOLOGY February 2000 ABSTRACT Interactions of diatomic D2 molecule with Ni crystal surfaces and clusters were studied by using quasi-classical molecular dynamics (MD) simulation method. To investigate the surface topologies, dissociative chemisorption probabilities of the D2 on the special sites, such as top, bridge, center etc., of Ni(100), Ni(llO) and Ni(lll) surfaces were computed in reactive channel as functions of ro-vibrational states and translation energies of the molecule. Some results in scattering channels were also presented. For Ö2+Nin (n<20) collision systems, chemisorption probabilities, cross sections and rate constants were calculated. The results were compared with experimental studies. Effects of ro-vibrational states of molecule and temperature of the clusters were discussed. In addition to this, the same calculations were also done for liquid cluster. Science code Key Words Page number Adviser 404.03.01 Chemisorption, Molecular Dynamics, D2, Ni 118 Doç. Dr. Ziya B. GÜVENÇ