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Computer Chemistry Center



Scientific Interests:

Our main research interest is the investigation of various physical and chemical problems in surface and materials science using density-functional based ab-initio methods. For the study of structural and dynamic properties surfaces, adsorbates and interfaces we use the MBPP Mixed-Basis Pseudopotential code (which has been and is still developed in our group in close collaboration with other scientific partners) and the CPMD Car-Parrinello Molecular Dynamics program package.

Surface Science / Heterogeneous Catalysis

Our group takes part in two projects (C6 and C11) in the Bochum collaborative research center (Sonderforschungsbereich) SFB 558 “Metal-Substrate Interactions in Heterogeneous Catalysis“. The SFB 558 is focused on the study of the methanol synthesis reaction from synthesis gas (CO, CO2, H2) over ZnO- and Cu/ZnO-based catalysts. Specific investigations are being performed in the following fields:

  • structure and composition of the catalyst surfaces at reaction conditions
  • atomisitic origin of morphological changes of oxide supported metal clusters (“strong metal-support interaction”)
  • structure and properties of adsorbates (in particular water) on oxide surfaces
  • calculation of STM images


Materials Science

  • intermetallic compounds: properties of atomic defects, mechanisms of self-diffusion
  • ferroelectric materials: modification of ferroelectricity at surfaces and interfaces (domain walls), critical thickness of ferroelectric thin films, ferroelectric properties of artificially layers perovskite oxides
  • atomic and electronic strucuture of metal/oxide interfaces

Method Development

  • mixed-basis pseudopotential code (MBPP) for periodic systems
  • parametrization of tight-binding models and bond-order potentials from full DFT calculations