Ab Initio Statistische Mechanik Untersuchung dotierter Silizium Cluster: Von isolierten Käfigen zu Clustern in komplexen Umgebungen

• Antragsteller: Professor Dr. Karsten Reuter
• Fachliche Zuordnung: Optik, Quantenoptik und Physik der Atome, Moleküle und Plasmen
• Förderung: Förderung von 2010 bis 2018
• Projektkennung: Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 120401550

The aim of the present project is to establish a fundamental understanding of how the interplay between adsorption of simple gas-phase molecules and doping may be employed to fine-tune the function of small silicon clusters. Due to the intricate relationship between the geometric and electronic structure of clusters in the sub-nm size range a reliable determination of the corresponding ground-state geometric structures is a prerequisite. A major aspect of the project is therefore to develop and employ efficient unbiased sampling techniques based on density-functional theory for this class of systems. The main objective is to use the obtained detailed geometric, energetic and electronic structure data to establish a trend understanding of stable adsorbate/dopant combinations with interesting materials properties. Contact to experiment, also for method validation, is particularly sought through the computation of vibrational fingerprints and X-ray absorption spectra.

• DFG-Verfahren: Forschungsgruppen
• Teilprojekt zu: FOR 1282: Controlling the electronic structure of semiconductor nanoparticles by doping and hybrid formation