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Project A6: Unified Density Functional Description of Bonding and Interactions at Inorganic/Organic Interfaces

Principle Investigator: Prof. Dr. Ralf Tonner (Regensburg, Dept. of Theoretical Chemistry)



The accuracy and efficiency of parameter-free density functional methods to describe chemical and physical phenomena in inorganic/organic interfaces has been shown in the first period of the CRC. The project will develop in the new period from the simple model systems employed previously towards increasing complexity in atomic and electronic structure of the interfaces. The interactions will then be a delicate balance, e.g. of covalent, ionic and van der Waals forces that need to be described by the quantitative methods now available. Derivation of qualitative but accurate models based on this analysis will be a focus, to enable predictions for static (e.g. band structure) and dynamic (e.g. reaction kinetics) properties of the interfaces. This approach will be applied to organic/semiconductor interfaces extending beyond the cyclooctyne/Si(001) system where interplay of covalent and van der Waals-bonding is essential. Furthermore, the intriguing features in atomic and electronic structure of inorganic/inorganic interfaces based on the model system GaP/Si will be analysed with ab initio approaches. Connection to experimental projects will be made through the analysis of spectroscopic quantities at the interfaces.

Project-Related Publications

  1. A. Beyer, A. Stegmüller, J. O. Oelerich, K. Jandieri, K. Werner, G. Mette, W. Stolz, S. Baranovski, R. Tonner, K. Volz Pyramidal Structure Formation at the Interface between III/V Semiconductors and Silicon Chem. Mater. 28, 3265 (2016).
  2. J. Pecher, R. Tonner Precursor states of organic adsorbates on semiconductor surfaces are chemisorbed and immobile ChemPhysChem, 18, 34 (2016).
  3. J. Pecher, C. Schober, R. Tonner Chemisorption of a strained but flexible molecule: Cyclooctyne on Si(001) Chem. Eur. J. 23, 5459 (2017).

Zuletzt aktualisiert: 05.06.2020 · armbrusn

Philipps-Universität Marburg

Sonderforschungsbereich 1083, Philipps-Universität Marburg, Renthof 5, 35032 Marburg, Germany
Tel. +49 6421 28-24223, Fax +49 6421 28-24218, E-Mail: info@uni-marburg.de

URL dieser Seite: https://www.uni-marburg.de/sfb1083/projects/A6

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