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Stabilizing High-spin States of Transition Metal Doped Silicon Clusters
The central theme of this project is to modify the electronic structure of silicon clusters by transition-metal doping and hybrid formation. The approach is twofold: The major effort is to establish an understanding of the electronic properties in the exohedral and endohedral size ranges of transition-metal doped silicon clusters, which seem to be characterized by localized and delocalized valence electrons of the impurity atom, respectively, leading to distinct electronic, geometric, and magnetic properties in both size regimes. This insight will be used to recover high spin states in the endohedral size regime by hydrogen passivation of the silicon shell. Besides the work on silicon-based systems, a minor effort will be the preparation of metal-cluster diamondoid hybrid systems to study the electronic coupling of both constituents, and to investigate the energy transfer from the metal cluster to the diamondoid after photoexcitation of the metal cluster plasmon.
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