Abstract
Our approach to modelling metal-oxide surfaces and interactions of small molecules with these is described with particular emphasis on the determination of surface structure (using pair-potential simulations) and the embedding of the cluster-models. The electrostatic potentials obtained from different models are discussed and the computational strategy is described. Examples include the binding energy of CO to MgO(100), interaction of water with Cu2O(100), hydrogen dissociation over differently reconstructed ZnO surfaces. The static exchange approach to X-ray spectroscopies is described and applied to core excitons at alkaline-earth oxide surfaces.
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Pettersson, L.G.M., Nyberg, M., Pascual, JL., Nygren, M.A. (1997). Theoretical Modelling of Chemisorption and Reactions on Metal-Oxide Surfaces. In: Lambert, R.M., Pacchioni, G. (eds) Chemisorption and Reactivity on Supported Clusters and Thin Films. NATO ASI Series, vol 331. Springer, Dordrecht. https://doi.org/10.1007/978-94-015-8911-6_15
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DOI: https://doi.org/10.1007/978-94-015-8911-6_15
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