A5042848175- Molecular Junctions and Nanostructures
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- 2D Materials and Applications
- N-Heterocyclic Carbenes in Organic and Inorganic Chemistry
- Spectroscopy and Quantum Chemical Studies
- Advanced Photocatalysis Techniques
- Synthesis and characterization of novel inorganic/organometallic compounds
- Photochemistry and Electron Transfer Studies
- Catalytic C–H Functionalization Methods
- Organic Electronics and Photovoltaics
- Advanced Chemical Physics Studies
- Inorganic Chemistry and Materials
- Organometallic Complex Synthesis and Catalysis
- Catalytic Cross-Coupling Reactions
- Organic Light-Emitting Diodes Research
- MXene and MAX Phase Materials
- Quantum and electron transport phenomena
- Graphene research and applications
- Perovskite Materials and Applications
- Quantum-Dot Cellular Automata
University of Münster
2016-2021
We report the N-heterocyclic carbene (NHC)-induced activation of an otherwise unreactive Pd/Al2O3 catalyst. Surface analysis techniques demonstrate NHC being coordinated to palladium particles and affecting their electronic properties. Ab initio calculations provide further insight into effect coordination with injecting electron density metal nanocluster thus lowering barrier for bromobenzene activation. By this modification, catalyst could be successfully applied in Buchwald-Hartwig...
The DFT-guided and STM-assisted realization of tunable triplet emitters is reported.
A molecular rotor based on N-heterocyclic carbenes (NHCs) has been rationally designed following theoretical predictions, experimentally realized, and characterized. Utilizing the structural tunability of NHCs, a computational screening protocol was first applied to identify NHCs with asymmetric rotational potentials surface as prerequisite for unidirectional rotors. Suitable candidates were then synthesized studied using scanning tunneling microscopy/spectroscopy (STM/STS), analytical...
Thermal treatment of the bicyclo[1.1.0]tetrasilatetraamide [Si<sub>4</sub>{N(SiMe<sub>3</sub>)Dipp}<sub>4</sub>]<bold>1</bold>resulted in formation a highly unsaturated six-vertex silicon cluster [Si<sub>6</sub>{N(SiMe<sub>3</sub>)Dipp}<sub>4</sub>]<bold>2</bold>with only four amine-substituents and two ligand-free atoms.
Chemical treatments to enhance photoluminescence (PL) in MoS2 have been explored extensively by experimental means recent years. However, satisfactory theoretical explanations of the underlying mechanisms remain elusive. In this work, surface reactions superacid bis(trifluoromethane)-sulfonimide (TFSI), hydrogen peroxide (H2O2), molecular oxygen (O2), and sulfuric acid (H2SO4) on a defective monolayer studied using first principles calculations. An transfer reaction into sulfur vacancy with...
A computational approach is presented which allows the calculation of free energies profiles for exciton transfer processes within framework ab initio molecular dynamics (AIMD) simulations, sampling both electronic and nuclear degrees freedom. To achieve this, restraining potentials are imposed on centres maximally localized Wannier orbitals. The resulting quantum-mechanical orbital forces derived analytically implemented in an AIMD program. In analogy to classical umbrella techniques, these...
Ab initio calculations are used to study defect-free attachment of functional molecules via nitrogen incorporation at sulfur vacancies. This approach allows for stable modification while keeping the extraordinary properties MoS 2 monolayers.
Organische Solarzellen (OSZ) haben gegenüber herkömmlichen siliciumbasierten eine Reihe vorteilhafter Eigenschaften – etwa ihr geringes Gewicht, ihre hohe Biegsamkeit und geringen Herstellungskosten. Bulk-Heterojunction(BHJ)-OSZ bestehen aus einer oft durch Spin-Coating erzeugten Mischung von molekularen Donoren Akzeptoren. Die Effizienz dieses Typs OSZ wurde in den letzten 15 Jahren vor allem Variation der chemischen Struktur Donor- Akzeptorspezies drei auf zirka zwölf Prozent gesteigert.1)...
Solid-state excitonic excitations play an increasingly important role in optoelectronic and light harvesting processes due to their ubiquitous presence dipolar two-dimensional materials. Here we show that long-lived solid-state excitons induce chemical reactions adsorbed molecules thus convert into energy. For the model system (NO)2 dimer on ordered c(4×4) C60 films, time-of-flight measurements following UV laser excitation reveal a slow fast dissociative desorption channel, which are...