Atomistic investigations of structure formation of new electronic materials by density-functional calculations (M01)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: since 2025
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 538767711

Project M1 applies electronic structure calculations based on density functional theory to obtain insight into dynamics and interaction energies of molecular precursors among themselves and with the surface. The calculation of reaction intermediates and transition states will unravel reaction mechanisms during film formation and surface functionalization (C1, C2, C3, S1).13 Desired reactions will be compared with side-reactions. Surface species and spectroscopic signatures will be identified in collaboration with experimental projects (C4, C5, C6, S1, S4, S5).24,28 Ab initio dynamics will be used to study surface diffusion, calculate vibrational spectra beyond the harmonic approximation, and make direct comparisons with classical MD simulations with parameters provided to M3, M4.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1719: Next-generation printed semiconductors: Atomic-level engineering via molecular surface chemistry
• Applicant Institution: Friedrich-Alexander-Universität Erlangen-Nürnberg
• Project Head: Professor Dr. Andreas Görling, since 7/2025