REACTION DYNAMICS OFNin(n =19and 20) WITHD2: DEPENDENCE ON CLUSTER SIZE, TEMPERATURE AND INITIAL ROVIBRATIONAL STATES OF THE MOLECULE

Mustafa Böyükata (), Zi̇ya B. Güvenç (), Suleyman Özçeli̇k, Peri̇han Durmuş and Julius Jellinek
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Mustafa Böyükata: Department of Physics, Erciyes University, Yozgat, 66100, Turkey
Zi̇ya B. Güvenç: Department of Electronic and Communication Engineering, Çankaya University, Ankara, 06530, Turkey
Suleyman Özçeli̇k: Department of Physics, Gazi University, Ankara, 06500, Turkey
Peri̇han Durmuş: Department of Physics, Gazi University, Ankara, 06500, Turkey
Julius Jellinek: Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439, USA

International Journal of Modern Physics C (IJMPC), 2005, vol. 16, issue 02, 295-308

Abstract: TheNin(n =19, 20) +D2(v, j)collision systems have been studied to investigate the dependence of cluster reactivity on the cluster temperature and the initial rovibrational states of the molecule using quasiclassical molecular dynamics simulations. The clusters are described by an embedded atom potential, whereas the interaction between the molecule and the cluster is modeled by a LEPS (London–Eyring–Polani–Sato) potential energy function. Reaction (dissociative adsorption) cross-sections are computed as functions of the collision energy for different initial rovibrational states of the molecule and for different temperatures of the clusters. Rovibrational, temperature and size-dependent rate constants are also presented, and the results are compared with earlier studies. Initial vibrational excitation of the molecule increases the reaction cross-section more efficiently than the initial rotational excitation. The reaction cross-sections strongly depend on the collision energies below0.1eV.

Keywords: Nickel clusters; structure; reactivity; molecule; MD simulations; deuterium molecule; chemisorption; dissociation (search for similar items in EconPapers)
Date: 2005
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DOI: 10.1142/S0129183105007108

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