TU Berlin

Institut für Optik und Atomare PhysikProject A: Geometric and Electronic Structure of Silicon-containing Aggregates

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Geometric and Electronic Structure of Silicon-containing Aggregates

IR spectra of two Si2H5+ isomers calculated at the B3LYP/6-311G(2df,2pd) level.
Lupe

This project aims at the characterization of silicon-containing clusters generated in molecular beams in order to understand at the molecular level their structural, energetic, electronic (optical) and chemical properties as a function of the following adjustable parameters: Si cluster size, degree of hydrogen passivation at the Si cluster surface, charge state, type of adsorbate, degree of microsolvation, introduction of dopant atoms, and the substitution of functional groups. The techniques applied include mass spectrometry (cluster selection, composition, reactivity, binding energies), IR and UV photodissociation and photodetachment (geometric and electronic structure) and quantum chemistry (potential energy landscape, interpretation of experimental spectra) applied to size-selected cluster ions.

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