Detailseite
Projekt
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
