Gonçalo Catarina^1*, Elia Turco¹, Nils Krane¹, Max Bommert¹, Andres Ortega-Guerrero¹, Oliver Gröning¹, Pascal Ruffieux^1*, Roman Fasel^1,2, Carlo A. Pignedoli^1*

1 nanotech@surfaces Laboratory, Empa—Swiss Federal Laboratories for Materials Science and Technology, 8600 Dübendorf, Switzerland

2 Department of Chemistry, Biochemistry and Pharmaceutical Sciences, University of Bern, 3012 Bern, Switzerland

* Corresponding authors emails: goncalo.catarina@empa.ch, pascal.ruffieux@empa.ch, carlo.pignedoli@empa.ch

DOI10.24435/materialscloud:ze-41 [version v1]

Publication date: Nov 26, 2024

How to cite this record

Gonçalo Catarina, Elia Turco, Nils Krane, Max Bommert, Andres Ortega-Guerrero, Oliver Gröning, Pascal Ruffieux, Roman Fasel, Carlo A. Pignedoli, Conformational tuning of magnetic interactions in coupled nanographenes, Materials Cloud Archive 2024.187 (2024), https://doi.org/10.24435/materialscloud:ze-41

Description

Phenalenyl (C₁₃H₉) is an open-shell spin-1/2 nanographene. Using scanning tunneling microscopy (STM) inelastic electron tunneling spectroscopy (IETS), covalently-bonded phenalenyl dimers have been shown to feature conductance steps associated with singlet-triplet excitations of a spin-1/2 dimer with antiferromagnetic exchange. In a recent work, we address the possibility of tuning the magnitude of the exchange interactions by varying the dihedral angle between the two molecules within a dimer. Theoretical methods, ranging from density functional theory calculations to many-body model Hamiltonians solved within different levels of approximation, are used to explain STM-IETS measurements of twisted phenalenyl dimers on a h-BN/Rh(111) surface. By means of first-principles calculations, we also propose strategies to induce sizable twist angles in surface-adsorbed phenalenyl dimers via functional groups, including a photoswitchable scheme. This record contains data that support the results discussed in the manuscript.

Materials Cloud sections using this data

Files

File name	Size	Description
ReadMe.yaml MD5md5:18cc4185c321e62af630e1318298352e	16.6 KiB	readme file in YAML form detailing the content of the record
data.tgz MD5md5:d3c8f258143fa7bae669afb8802eddca	693.2 MiB	compressed tar archive containing all the files of the record

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

MARVEL/P4 SNSF Magnetic nanographenes DMRG STM/STS