Theoretical Studies of Surface Reactions on Metals: Cluster and Embedding Theory
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.
KeywordsNearest Neighbor Localize Orbital Bridge Site Boundary Atom Uniform Charge Distribution
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