Project description

Within this project, hybrid interfaces between oxide surfaces (Fe3O4, TiO2) and organic molecules (carboxylic acids, phosphonates, etc.) are investigated at the atomic length scale. The main goal is to obtain model systems which allow understanding, quantifying, and predicting material properties, such as the thermodynamic stability as well as electronic and mechanical quantities. Quantum-mechanics-based computational methods, mainly based on density functional theory (DFT), are employed to study the electronic and atomic structure of various interfaces. Additional methods, such as sampling approaches based on machine learning (ML), ab initio thermodynamics, and ab initio molecular dynamics allow to scan configuration spaces, to gain access to larger length scales, and to account for finite temperature effects.

Key questions such as the structure, stability, electronic and mechanical properties of hybrid interfaces including the influence of defects, co-adsorbates, and particular environments are addressed in close collaboration with the experimental projects A1, A6, A7 and the computational projects A5, A8. This comprehensive approach allows us to gain fundamental knowledge on hybrid materials. A better understanding of their properties and phenomena at interfaces of interest in the atomistic and nano domain will also facilitate the tailoring of properties of novel materials performed by various other projects on different hierarchical levels.

Project leader
Dr. Gregor Vonbun-Feldbauer,

hybrid interfaces


surface science


density functional theory

organic molecules - oxide surfaces


1. M. Creutzburg/K. Sellschopp et al.: Heterogeneous Adsorption and Local Ordering of Formate on a Magnetite Surface. J. Phys. Chem. Lett. 12, 3847–3852, DOI: 10.1021/acs.jpclett.1c00209 (2021).

2. Konuk et al.: Modeling charge redistribution at magnetite interfaces in empirical force fields. J. Phys. Chem. C  125, 4794-4805, DOI: 10.1021/acs.jpcc.0c10338 (2021).

3. K. Sellschopp et al.: Shape-controlling effects of hydrohalic and carboxylic acids in TiO2 nanoparticle synthesis. J. Chem. Phys. 152, 064702, DOI: 10.1063/1.5138717 (2020).

... and more on the list of publications.