Related papers: Surface state engineering of molecule-molecule int…
At interfaces between conventional materials, band bending and alignment are classically controlled by differences in electrochemical potential. Applying this concept to oxides in which interfaces can be polar and cations may adopt a mixed…
The nanoscopic mass and charge distribution within the double layer at electrified interfaces plays a key role in electrochemical phenomena of huge technological relevance for energy production and conversion. However, in spite of its…
Shockley surface states (SS) have attracted much attention due to their role in various physical phenomena occurring at surfaces. It is also clear from experiments that they can play an important role in electron transport. However,…
Precise control of surface properties including electrical characteristics, wettability, and friction is a prerequisite for manufacturing modern organic electronic devices. The successful combination of bottom up approaches for aligning and…
Hybrid interfaces formed by inorganic semiconductors and organic molecules are intriguing materials for opto-electronics. Interfacial charge transfer is primarily responsible for their peculiar electronic structure and optical response.…
Using first-principles calculations, we show that the magnetic properties of a two-dimensional antiferromagnetic transition-metal surface are modified on the atomic scale by the adsorption of small organic molecules. We consider benzene…
The surface energy is one of the fundamental properties nuclei, appearing in the simplest form of the semi-empirical mass formula. The surface enery has an influence on e.g. the shape of a nucleus and its ability to deform. This in turn…
The nucleation of gas hydrates is of great interest in flow assurance, global energy demand, and carbon capture and storage. A complex molecular understanding is critical to control hydrate nucleation and growth in the context of potential…
Surface ligand exchange on all-inorganic perovskite nanocrystals of composition CsPbBrI$_{2}$ reveals improved optoelectronic properties due to strong interactions of the nanocrystal with mono-functionalized porphyrin derivatives. The…
My thesis mostly focusses on the systems of porphyrin molecules adsorbed on single-crystalline metallic surfaces. Cyclic tetrapyrrole porphyrins play key roles in many important chemical and biological processes, such as oxygen transport in…
Understanding the local structure of water at the interfaces of metallic electrodes is a key problem in aqueous-based electrochemistry. Nevertheless, a realistic simulation of such setup is challenging, particularly when the electrodes are…
In recent years, charge transport in metal-organic frameworks (MOFs) has shifted into the focus of scientific research. In this context, systems with efficient through-space charge transport pathways resulting from pi-stacked conjugated…
The alignment of molecular levels with the Fermi energy in single molecule junctions is a crucial factor in determining their conductance or the observability of quantum interference effects. In the present study which is based on density…
Microscopic control over polar molecules with tunable interactions would enable realization of novel quantum phenomena. Using an applied electric field gradient, we demonstrate layer-resolved state preparation and imaging of ultracold…
We compute the electronic structure of two-dimensional (2D) materials decorated with self-assembled organic monolayers using density functional theory. We find that 2D materials are strongly impacted by near-field electrostatic effects…
Energy level alignment at solid-solvent interfaces is an important step in determining the properties of electrochemical systems. The positions of conduction and valence band edges of a semiconductor are affected by its environment. In this…
A key challenge in performing experiments with microparticles is controlling their adhesion to substrates. For example, levitation of a microparticle initially resting on a surface requires overcoming the surface adhesion forces to deliver…
We report the synthesis of a new functional molecule, a quater-tiophene based surfactant, which can both adsorb at the water / gas interface (surface active molecule) and aggregates through pi-pi stacking interactions. We assess then the…
The structural diversity of the solute molecules involved in biomolecular processes necessitates the characterization of the forces between charged macromolecules beyond the point-ion description. From the field theoretic partition function…
An outstanding challenge of theoretical electronic structure is the description of van der Waals (vdW) interactions in molecules and solids. Renewed interest in resolving this is in part motivated by the technological promise of layered…