Computational Chemistry and Physics on the Nanoscale
CCPN 2009
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General InformationNanostructures – Calculations of properties
Gotthard Seifert
Nanostructures possess a high potential for application in many areas, as there are the development of nanoscale electronics, nanomechanical devices or as materials for gas storage. The synthesis of nanostructures is a challenge. Theoretical methods and the application of computer simulations are essential for the fabrication of nanostructures with tailored properties. The lectures and tutorials will give an introduction into the concepts of theory and the corresponding simulation techniques for the prediction of properties of nanoscaled structures on the basis of an atomistic quantum based description.
The calculation of mechanical, electronic, electromechanical, electron transport properties as well as the specifics of guest-host interactions in nanostructures will be discussed and illustrated with a variety of exemplary applications. It will be shown – for example - how one can calculate the mechanical properties of nanotubes and how they can “work” as molecular wires and in which way they can be modified to be used as transistors. Another example will be the calculation of thermodynamic parameters for gas absorption in nanostructures as materials for hydrogen storage.
Simulated tensile experiment on carbon nanotubes