Dynamics of the D2+Ni(100) collision system

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dc.contributor.authorBöyükata, M
dc.contributor.authorGüvenç, ZB
dc.contributor.authorJackson, B
dc.contributor.authorJellinek, J
dc.date.accessioned2024-07-18T12:06:11Z
dc.date.available2024-07-18T12:06:11Z
dc.description.abstractThe reactive and scattering channels of the D(2)(v, j) + Ni(100) collision system are studied using quasiclassical molecular dynamics simulations. The interaction between the D(2) and the atoms of the surface is modeled by a LEPS (London-Eyring-Polani-Sato) potential energy function. The molecule is aimed at three different impact sites (atop, bridge, and center) of a rigid Ni(100) surface along the normal direction with various collision energies less than or equal to1.0 eV. Dissociative chemisorption probabilities are computed for different rotational states of the molecule. Probability distributions of the final rovibrational states of the ground-state Dp molecule scattered from those impact sites are also computed as a function of the collision energy. Higher collision energy results in excitation of higher rotational and/or vibrational states of the scattered molecule. At collision energies below 0.1 eV an indirect dissociation mechanism (through molecular adsorption) dominates the reaction. (C) 2001 John Wiley & Sons, Inc.
dc.identifier.issn0020-7608
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/10244
dc.language.isoEnglish
dc.publisherWILEY-BLACKWELL
dc.subject6-DIMENSIONAL QUANTUM DYNAMICS
dc.subjectDISSOCIATIVE CHEMISORPTION
dc.subjectNI(111) SURFACES
dc.subjectMETAL-SURFACES
dc.subjectNI CLUSTERS
dc.subjectH-2
dc.subjectADSORPTION
dc.subjectHYDROGEN
dc.subjectNI(100)
dc.subjectD2
dc.titleDynamics of the D2+Ni(100) collision system
dc.typeArticle; Proceedings Paper

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