Electronic structure of transition metal clusters on metal surfaces: quantum chemistry and Green`s function approach

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After 20 years of intense research clusters have turned from a new form of matter in between bulk and atoms into a building block of nanostructure devices as a two-dimensional array on a surface. Transition metal clusters possess a great potential for applications, first of all, due to the large freedom in tailoring their structural, magnetic and optical properties by exploiting the complexity of the electronic structure, the importance of correlational effects and a high density of delectron states. This however, complicates a theoretical approach while allowing for the first time for a direct comparison of theoretical and experimental results for clusters of potentially high technological interest. Thus, this project will be devoted to a higher-order treatment of electronic correlations in transition metal clusters, such as Fen, Con, Ptn, exploiting the predictive power of both state of the art ab initio quantum chemistry and Green's function methods for the computation of electronic structure. These theoretical approaches will enable the interpretation of experiments on a solid quantitative background. The project will further focus on predicting new information which will be within experimental reach in the near future, such as magnetic and optical properties as well as the role of the surface on the electronic structure. The latter will be treated by the electronic enlargement of the cluster, by embedding methods, and by the classical electrodynamics of two dimensional cluster arrays.