Project Description
Atomistic insight into the absorption and assembly of molecules at metal surfaces is essential for uncovering interfacial mechanisms and enabling the rational design of functional materials with designated electronic and optical properties. The main objective of this project is to understand the interaction of N-heteropolycyclics (NHPCs) at metal surfaces, including both molecule-substrate and adsorbate-adsorbate interactions. Following a bottom-up approach, we investigate the adsorption of single, systematically modified, NHPCs, and progressively extend the study to assemblies. We combine periodic density functional theory with Molecular Dynamics and Monte Carlo simulations to achieve a comprehensive exploration of the energy landscape. By elucidating how structural, dynamical, and electronic factors govern interfacial properties, we aim to derive molecular engineering strategies to tailor the resulting functionality.
Selected Publications
C. Gutheil, A. Petti, J. Gemen, N. H. Rendel, S. Amirjalayer*, H. Feld, B. Braunschweig, F. Glorius*, N-Heterocyclic Carbene Monolayers on Nickel, Iron and Steel by a Radical-to-Carbene Strategy, Angew. Chem. Int. Ed. 2026, 65, e18099.
