Project Details
Projekt
First-Principles Statistical Mechanics Studies of Doped Silicon Clusters: From Isolated Cages to Clusters in Complex Environments
Applicant
Professor Dr. Karsten Reuter
Subject Area
Optics, Quantum Optics and Physics of Atoms, Molecules and Plasmas
Term
from 2010 to 2018
Project identifier
Deutsche Forschungsgemeinschaft (DFG) - Project number 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 Programme
Research Units
