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Dissociative Chemisorption of an H2(v,j) Molecule on Rigid Ni (100) Surface: Dependence on Surface
Topologies and Initial Rovibrational States of the Molecules |
| Meryem Evecen1;Mustafa Böyükata2;Mehmet Civi1;Ziya B. Güvenc3 |
| 1Department of Physics, Gazi University, 06500 Ankara, Turkey
2Department of Physics, Erciyes University, 66100 Yozgat, Turkey
3Department of Electronic and Communication Engineering, Cankaya University, 06530 Ankara, Turkey |
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| Cite this article: |
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Meryem Evecen, Mustafa Bö, yükata et al 2005 Chin. Phys. Lett. 22 420-423 |
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Abstract The H2(v,j)+Ni(100) collision system has been studied to understand the effects of the surface sites and initial rovibrational states of the molecule on molecule-surface interactions, by a quasiclassical molecular dynamic simulation method. Dissociative adsorption of an H2 molecule on the rigid Ni(100) surface is investigated at topologically different three sites of the surface. Interaction between the molecule and Ni surface was described by a London--Eyring--Polani--Sato (LEPS) potential. Dissociative chemisorption probabilities of the H2(v, j) molecule on various sites of the surface are presented as a function of the translation energies between 0.001--1.0eV. The probabilities obtained at each collision site have unique behaviour. At lower collision energies, indirect processes enhance the reactivity, effects of the rotational excitations and impact sites on the reactivity are more pronounced. The results are compared with the available studies. The physical mechanisms underlying the results and quantum effects are discussed.
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61.18.Bn
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Published: 01 February 2005
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