Real-space imaging of anisotropic charge of σ-hole by means of Kelvin probe force microscopy

0549125 - FZÚ 2022 RIV US eng J - Journal Article
Mallada Faes, Benjamin Jose - Gallardo Caparrós, Aurelio Jesús - Lamanec, Maximilián - De La Torre Cerdeño, Bruno - Špirko, Vladimír - Hobza, Pavel - Jelínek, Pavel
Real-space imaging of anisotropic charge of σ-hole by means of Kelvin probe force microscopy.
Science. Roč. 374, č. 6569 (2021), s. 863-867. ISSN 0036-8075. E-ISSN 1095-9203
R&D Projects: GA MŠMT LM2018110; GA ČR(CZ) GX20-13692X; GA ČR(CZ) GX19-27454X
Grant - others:AV ČR(CZ) AP1601
Program: Akademická prémie - Praemium Academiae
Institutional support: RVO:68378271 ; RVO:61388963
Keywords : KPFM * AFM * anisotropic atomic charges * DFT * van der Walls
OECD category: Physical chemistry; Inorganic and nuclear chemistry (UOCHB-X)
Impact factor: 63.832, year: 2021
Method of publishing: Limited access
https://doi.org/10.1126/science.abk1479

An anisotropic charge distribution on individual atoms, such as σ-holes, may strongly affect the material and structural properties of systems. However, the spatial resolution of such anisotropic charge distributions on an atom represents a long-standing experimental challenge. In particular, the existence of the σ-hole on halogen atoms has been demonstrated only indirectly through the determination of the crystal structures of organic molecules containing halogens or with theoretical calculations, consequently calling for its direct experimental visualization. We show that Kelvin probe force microscopy with a properly functionalized probe can image the anisotropic charge of the σ-hole and the quadrupolar charge of a carbon monoxide molecule. This opens a new way to characterize biological and chemical systems in which anisotropic atomic charges play a decisive role.
Permanent Link: http://hdl.handle.net/11104/0325151