Ab initio-based modeling and of electronic and mechanical properties of hybrid interfaces (A04)

• Subject Area: Theoretical Condensed Matter Physics ; Synthesis and Properties of Functional Materials ; Mechanical Properties of Metallic Materials and their Microstructural Origins ; Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: from 2012 to 2024
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 192346071

Project A4 aims at a deep understanding of the atomic interfaces in inorganic-organic hybrid materials. For this purpose, model systems of organically functionalized metal-oxide nanoparticles are investigated at the electronic and atomic level using computational methods such as calculations based on density functional theory. For example, influences of different ligands or defects on the interface structure and mechanical properties of hybrid materials are determined. For a more comprehensive approach, the atomic results form the basis for multiscale-modelling approaches by using them as input parameters or for the validation of simulations on larger scales.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 986: Tailor-Made Multi-Scale Materials Systems - M3
• Applicant Institution: Technische Universität Hamburg
• Project Heads: Professor Dr. Stefan Müller, until 6/2016 (†); Dr. Gregor Vonbun-Feldbauer, since 7/2016