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Article Dans Une Revue Highlight in Psik Newsletter Année : 2004

Non-ractive metal-oxide interfaces: from model calculations towards realistic simulations

Jacek Goniakowski
C. Mottet
Claudine Noguera
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Résumé

In the last decade two principal factors have stimulated the progressive regain of interest for non-reactive metal/oxide interfaces. On one hand, the efforts invested by the community of model catalysis in analysing the reactivity properties of supported metal nano-clusters have resulted in an abundance of high quality experimental data. They have also risen several precise questions on the direct and indirect role played by the substrate, and have thus reiterated the interrogations concerning the nature of interactions at the metal/oxide interfaces. On the other hand, conceptual improvements of first-principles calculations, such as implementations of various GGA functionals, have added enormously to the reliability of these methods, and have enlarged considerably their field of application. However, most ab initio simulations are sooner or later confronted by the constrains on the computational cost, inherent of this kind of approaches. It concern principally the limited size of systems which can be treated in practice, a factor which turns out to be particularly limiting in realistic studies of interfaces, where the mismatch of lattice parameters is at the origin of incommensurate interface structures, long-range reconstructions, or/and complex structural deformations and dislocations. In this paper we give an overview of an effective approach to simulate non-reactive deposition of nano-scale metal objects on a surface of highly ionic oxide. The core of this approach is a many-body potential energy surface (PES) constructed on the basis of results of ab initio calculations for model metal/oxide interface structures. We present its application to a study on substrate-induced change of equilibrium atomic structure and morphology of metal nano-clusters, to an analysis of stress release at the interface, and to an investigation of the role of oxide substrate on the melting properties of supported clusters. We end the paper by a brief discussion of defects. Since in the case of highly ionic substrates, surface defects modify strongly the electronic and adhesion properties of the interface, they become often a key ingredient of realistic simulations. At present, more dedicated experimental investigations, supported by model ab initio studies, are still necessary in order to fully access their impact on the observed properties of metal deposits.
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Dates et versions

hal-00004937 , version 1 (19-05-2005)

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  • HAL Id : hal-00004937 , version 1

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Jacek Goniakowski, C. Mottet, Claudine Noguera. Non-ractive metal-oxide interfaces: from model calculations towards realistic simulations. Highlight in Psik Newsletter, 2004, 62, pp.85. ⟨hal-00004937⟩

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