Abstract
This work describes the foundations of a theoretical method to determine the structure and reactivity of molecules adsorbed on solid surfaces with emphasis on electronic materials and transition metal substrates. Electronic structures are described by an ab initio embedding formalism that permits an accurate determination of reaction energetics and structure. The approach is designed to treat individual molecular events at the surface: adsorbate bonding, coadsorption and reactions.
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© 1992 Plenum Press, New York
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Whitten, J.L. (1992). Theoretical Studies of Surface Reactions on Metals: Cluster and Embedding Theory. In: Pacchioni, G., Bagus, P.S., Parmigiani, F. (eds) Cluster Models for Surface and Bulk Phenomena. NATO ASI Series, vol 283. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-6021-6_29
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DOI: https://doi.org/10.1007/978-1-4684-6021-6_29
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