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O: Fachverband Oberflächenphysik
O 11: Metal & Semiconductor substrates: Adsorption and reaction of small molecules II
O 11.8: Vortrag
Montag, 9. März 2026, 16:45–17:00, HSZ/0401
From Gold to Copper: N-heterocyclic Carbene Self-Assembly for Area-Selective Deposition — •Franz Thiemann1, Patrick Melix1, Emmett Desroche2, Francesco Tumino2, Cathleen Crudden2, and Ralf Tonner-Zech1 — 1Wilhelm-Ostwald Institute, Universität Leipzig, Germany — 2Carbon to Metal Coating Institute, Queen’s University, Kingston, Canada
N-heterocyclic carbenes (NHCs) are promising small-molecule inhibitors for area-selective atomic layer deposition (ASD) due to their strong, selective binding to metal surfaces. Using density functional theory with PBE-D4 functionals and periodic surface slabs, this study investigates NHC adsorption on a Cu(111) surface and compares it with previously studied Au(111) systems. In both cases, experimentally observed overlayer formation could be reproduced by DFT calculations and verified using STM images, revealing a distinctive dimer pattern in which NHCs bind to extracted copper adatoms at high density (1.8 NHC/nm2) with a tilted molecular orientation. Energy decomposition analysis for extended systems revealed the origin of the stable overlayer: strong σ-donation to the surface and π-backdonation, combined with dispersion interactions between the NHC backbones, result in a highly stable blocking layer. [1] Furlan et al. Chem. Mater., 5753, 37 (2025). [2] DesRoche et al., in Preparation. [3] Raupach et al. J. Chem. Phys., 194105, 142 (2015).
Keywords: N-heterocyclic carbenes; Copper surfaces; Adatom extraction; Density functional theory; Area-selective deposition