Studies of Multiple Metal Doped Silicon Clusters and Design of Novel Materials Based on Clusters Containing Silicon and Germanium.

Our main objective in this project is an intensive search for new materials with unique properties that are based on binary clusters containing silicon or germanium. Therefore, in the first part of this project, we propose to systematically investigate a series of small multi-cobalt doped silicon clusters SinCom (m ≥ 2), in both neutral and ionic states. This study is mainly carried out by using quantum chemical computations in the laboratory of Quantum Chemistry, but in concert with the experiments performed by the group of professors Peter Lievens and Ewald Janssens at the Department of Physics and Astronomy. In the second part, we propose to design potential novel materials based on Si or Ge clusters containing a small amount of other main group elements (dopant atoms), again making use of different theoretical techniques in close collaboration with experiment.

Keywords:Silicon clusters, Germanium clusters, Multiple doping, Assembled materials, Superatoms

Disciplines:Theoretical and computational chemistry, Other chemical sciences