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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. L. Pecher, R. Tonner
    Pyramidal Structure Deriving bonding concepts for molecules, surfaces, and solids with energy decomposition analysis for extended systems
    WIREs Comput. Mol. Sci 9, e1401 (2019).
  2. L. Pecher, S. Laref, M. Raupach, R. Tonner
    Ethers on Si(001): A prime example for the common ground between surface science and molecular organic chemistry
    Angew. Chem. Int. Ed. 56, 15150 (2017).
  3. L. Pecher, R. Tonner
    Computational analysis of the competitive bonding and reactivity pattern of a bifunctional cyclooctyne on Si(001)
    Theor. Chem. Acc. 137, 48 (2018).
  4. S.R. Kachel, B.P. Klein, J.M. Morbec, M. Schöniger, M. Hutter, M. Schmid, P. Kratzer, B. Meyer, R. Tonner, J.M. Gottfried
    Chemisorption and Physisorption at the Metal/Organic Interface: Bond Energies of Naphthalene and Azulene on Coinage Metal Surfaces
    J. Phys. Chem. C 124, 8257 (2020).

Last modified: 18.01.2021 · armbrusn

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