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Electronic Structure of Silicon-containing Clusters and Nanodiamondoids

This project aims at the vibrational and electronic characterization of silicon‑containing clusters and nanostructures in order to explore and understand at the molecular level the possibilities to control and tailor their structural, energetic, electronic (optical), and chemical properties as a function of the following adjustable parameters: Si cluster size, degree of hydrogen passivation, charge state, type of adsorbate, degree of microsolvation, doping with atoms of first-row elements, and substitution of functional groups. As a second class of material, we characterize the geometric and electronic structure of pristine, doped, and functionalized nanodiamondoids and their hybrids. The species of interest include substituted and doped adamantanes, larger diamondoids, and chemically coupled hybrids of sp3 diamondoids with sp2 hydrocarbons. These modifications are expected to have a strong impact on the electronic structure and chemical stability of the bare systems induced by molecular orbital interactions, charge transfer, and sp2-sp3 coupling, leading to new nanostructures with potential applications in nanoscale photonic devices. The state-of-the-art techniques to study both the silicon and carbon compounds include mass spectrometry, IR and UV laser spectroscopy, and quantum chemistry applied to size‑selected clusters generated in molecular beams using a variety of cluster sources.

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