Size effects on the binding energy calculation of atoms and molecules on magnetic transition metal clusters
Identifieur interne : 000515 ( France/Analysis ); précédent : 000514; suivant : 000516Size effects on the binding energy calculation of atoms and molecules on magnetic transition metal clusters
Auteurs : C. Mijoule [France] ; M. Filalibaba [France] ; V. Russier [France]Source :
- Journal of Molecular Catalysis [ 0304-5102 ] ; 1993.
Abstract
Adsorption heats of atoms and diatomic molecules on metal surfaces have been determined by using a theory recently developed for work functions and binding energies calculations based on a small cluster approach. The adsorption of C, N, O, CO and NO on Ni(111) is presented. It is shown that in each case, the binding energies are well reproduced when one considers separately the desorption of an ion Ax+ and the removal of x electrons. x was chosen in such a way that the binding energy of the ion Ax+ remains nearly constant when the cluster size is increased, and the ionization energy necessary to extract x electrons from the cluster is replaced by the energy corresponding to the infinite surface, namely x times the electronic work function. Hence the largest part of both electronic and magnetic relaxations are removed. Furthermore, we have determined the heat of formation of the adsorbed molecules, and have shown that they are nearly independent of both the cluster size and the decomposition of the total reaction, MnS → Mn+S, into various ionic components.
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DOI: 10.1016/0304-5102(93)87045-A
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The adsorption of C, N, O, CO and NO on Ni(111) is presented. It is shown that in each case, the binding energies are well reproduced when one considers separately the desorption of an ion Ax+ and the removal of x electrons. x was chosen in such a way that the binding energy of the ion Ax+ remains nearly constant when the cluster size is increased, and the ionization energy necessary to extract x electrons from the cluster is replaced by the energy corresponding to the infinite surface, namely x times the electronic work function. Hence the largest part of both electronic and magnetic relaxations are removed. Furthermore, we have determined the heat of formation of the adsorbed molecules, and have shown that they are nearly independent of both the cluster size and the decomposition of the total reaction, MnS → Mn+S, into various ionic components.</div></front></TEI><affiliations><list><country><li>France</li></country><region><li>Île-de-France</li></region><settlement><li>Paris</li></settlement><orgName><li>Université Pierre-et-Marie-Curie</li></orgName></list><tree><country name="France"><region name="Île-de-France"><name sortKey="Mijoule, C" sort="Mijoule, C" uniqKey="Mijoule C" first="C." last="Mijoule">C. Mijoule</name></region><name sortKey="Filalibaba, M" sort="Filalibaba, M" uniqKey="Filalibaba M" first="M." last="Filalibaba">M. Filalibaba</name><name sortKey="Russier, V" sort="Russier, V" uniqKey="Russier V" first="V." last="Russier">V. Russier</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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