SKM 2023 – scientific programme
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O: Fachverband Oberflächenphysik
O 97: Focus Session: Scanning Probe Microscopy with Quartz Sensors IV
O 97.3: Talk
Friday, March 31, 2023, 11:00–11:15, TRE Ma
Real-space imaging σ-holes and π-holes: a source of electrostatically driven non-covalent interactions — Benjamin Mallada1,2, Martin Ondracek1, Aurelio Gallardo1, •Bruno de la Torre1,2, and Pavel Jelinek1,2 — 1Institute of Physics, Academy of Sciences of the Czech Republic,Prague, Czech Republic. — 2Regional Centre of Advanced Technologies and Materials, Palacký University, Olomouc, Czech Republic
Noncovalent interactions between molecules play an important role in supramolecular chemistry, molecular biology, and materials science. For the rational design/tweaking of supramolecular systems, it is helpful to understand the forces that make these systems stick to one another.
In this contribution, I will focus on the real-space visualization of the σ-hole (1) and π-hole (2). By a set of Atomic Force Microscopy (AFM), Kelvin Probe Force Microscopy (KPFM), and Scanning Tunneling Microscopy experiments we discriminate the emergence of both σ-hole and π-hole on a single molecule with unprecedented submolecular resolution. Our findings are fully supported by an atomistic model obtained from DFT calculations which allow us to simulate both AFM and KPFM images. These results may potentially open a new way to characterize biological and chemical systems in which anisotropic charges play a decisive role.
(1) B. Mallada et al. Science 2021, 374, 863 (2) B. Mallada et al. In preparation