Visualization of π-hole in molecules by means of Kelvin probe force microscopy

B. Mallada, M. Ondráček, M. Lamanec, A. Gallardo, A. Jiménez-Martín, B. Torre (), P. Hobza () and P. Jelínek ()
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B. Mallada: Academy of Sciences of the Czech Republic
M. Ondráček: Academy of Sciences of the Czech Republic
M. Lamanec: Palacký University Olomouc
A. Gallardo: Academy of Sciences of the Czech Republic
A. Jiménez-Martín: Academy of Sciences of the Czech Republic
B. Torre: Academy of Sciences of the Czech Republic
P. Hobza: Czech Academy of Sciences
P. Jelínek: Academy of Sciences of the Czech Republic

Nature Communications, 2023, vol. 14, issue 1, 1-6

Abstract: Abstract 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.

Date: 2023
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DOI: 10.1038/s41467-023-40593-3

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