Theoretical investigation of bonding and reactivity of diatomics on transition metal clusters

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This computational chemistry project aims at clarifying bonding and reactivity of gas molecules interacting with transition metal clusters. Transition metal clusters of nano- and subnanosize dimensions form a very important class of materials with peculiar and often unique properties. The intraction of diatomics with these clusters is important for a variety of problems ranging from the fundamental to the practical, e.g. determination of cluster nuclearity, clarification of reaction mechanisms involving clusters as catalysts, and modification of electronic, magnetic, and optical properties of clusters by ligand molecules. We will particularly study cluster-ligand systems for which experimental information is available and where theoretical results are important for the interpretation of experiments. The project focuses on (i) the determination of preferred numbers and adsorption modes of nondissociatively adsorberd diatomics, (ii) variations of cluster properties in the presence of ligands or impurity atoms, and (iii) the clarification of the reactivity for different transition metals and ligands. The computational investigations will employ density functional methods.