TU Dresden » ... » Chemie und Lebensmittelchemie » Physikalische Chemie und Elektrochemie » Arbeitsgruppe für Theoretische Chemie » NDFM 2012

Functionalizing Nanomaterials: Nanostructured and Supramolecular Systems

Jan-Ole Joswig - Technische Universitaet Dresden, Chair of Physical Chemistry

Nanostructured materials are in between the atomic/molecular level and the solid state. Usually, nanostructures have dimensions in the Ångström and nanometer range containing up to several thousand atoms. In this size range, the properties of the system of interest are affected by quantum-size effects. Thus, nanostructured materials have different properties compared to those observed in the macroscopic world. Moreover, their properties critically depend on their dimensions.

On the other hand, large-scale molecules may be engaged to capture certain structures due to local interactions. For example, polymeric materials may exist in super structures organized through the interaction of hydrophilic and hydrophobic parts. In a sense, they can be considered as ordered on the nanoscale as well.

Both nanostructures and supramolecular systems may be functionalized in order to fulfil certain criteria for applications: nanoparticles may be coated by surfactants that enhance or reduce their photo-absorption; proton-conducting polymers may be synthesized with different protogenic groups. Studying these nanomaterials with computational methods is, however, a challenging task, because they are large, but finite systems.

The topics of the course will cover an introduction to the physics of nanostructures including experimental production and synthesis, examples of nanostructures (metal, semiconductor, and molecular clusters, nanotubes, fullerenes), theoretical concepts (e.g. magic numbers), and different methodological approaches to study nanostructures and their properties theoretically. Analogously, supramolecular systems will be introduced. Based on this introduction, we will discuss possibilities of functionalizing these materials from the theoretical point of view on the one hand, and experimental realizations on the other hand.

In theoretical tutorials the students will have the opportunity to perform small simulations and the analysis of the resulting data, e.g. the influence of of surfactants on the properties of a nanoparticle can be studied with help of simple electronic-structure calculations of small systems. Moreover, it will be taught how the results, which is usually a large amount of numerical data, can be analysed and graphically depicted in a meaningful way.

Abstract Joswig