You are currently on a failover version of the Materials Cloud Archive hosted at CINECA, Italy.
Click here to access the main Materials Cloud Archive.
Note: If the link above redirects you to this page, it means that the Archive is currently offline due to maintenance. We will be back online as soon as possible.
This version is read-only: you can view published records and download files, but you cannot create new records or make changes to existing ones.

Published November 26, 2024 | Version v1
Dataset Open

Conformational tuning of magnetic interactions in coupled nanographenes

  • 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

* Contact person

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.

Files

File preview

files_description.md

All files

Files (693.2 MiB)

Name Size
md5:b2ce0e43f8e17ed02193e001b2d9c01b
276 Bytes Preview Download
md5:d3c8f258143fa7bae669afb8802eddca
693.2 MiB Download
md5:18cc4185c321e62af630e1318298352e
16.6 KiB Download

References

Journal reference (Manuscript where the results are discussed)
G. Catarina, E. Turco, N. Krane, M. Bommert, A. Ortega-Guerrero, O. Gröning, P. Ruffieux, R. Fasel, C. A. Pignedoli, Nano Letters 24, 12536–12544 (2024), doi: 10.1021/acs.nanolett.4c03518