0575231 - FZÚ 2024 RIV US eng J - Journal Article
Mallada Faes, Benjamin Jose - Ondráček, Martin - Lamanec, Maximilián - Gallardo Caparrós, Aurelio Jesús - Jimenez-Martin, Alejandro - De La Torre Cerdeño, Bruno - Hobza, Pavel - Jelínek, Pavel
Visualization of π-hole in molecules by means of Kelvin probe force microscopy.
Nature Communications. Roč. 14, č. 1 (2023), č. článku 4954. ISSN 2041-1723. E-ISSN 2041-1723
R&D Projects: GA ČR(CZ) GX20-13692X; GA MŠMT LM2023051; GA ČR(CZ) GX19-27454X
Research Infrastructure: e-INFRA CZ II - 90254
Institutional support: RVO:68378271 ; RVO:61388963
Keywords : AFM * KPFM * π-hole * noncovalent
OECD category: Condensed matter physics (including formerly solid state physics, supercond.); Inorganic and nuclear chemistry (UOCHB-X)
Impact factor: 14.7, year: 2023 ; AIS: 5.66, rok: 2023
Method of publishing: Open access
DOI: https://doi.org/10.1038/s41467-023-40593-3

Submolecular charge distribution significantly affects the physical-chemical properties of molecules and their mutual interaction. One example is the presence of a π-electron-deficient cavity in halogen-substituted polyaromatic hydrocarbon compounds, the so-called π-holes, the existence of which was predicted theoretically, but the direct experimental observation is still missing. Here we present the resolution of the π-hole on a single molecule using the Kelvin probe force microscopy, which supports the theoretical prediction of its existence. In addition, experimental measurements supported by theoretical calculations show the importance of π-holes in the process of adsorption of molecules on solid-state surfaces. This study expands our understanding of the π-hole systems and, at the same time, opens up possibilities for studying the influence of submolecular charge distribution on the chemical properties of molecules and their mutual interaction.
Permanent Link: https://hdl.handle.net/11104/0345262