Hyperfine interactions in open-shell planar sp2-carbon nanostructures ...

• Main Authors: Sengupta, Sanghita, Frederiksen, Thomas, Giedke, Geza
• Format: Dataset
• Language: unknown
• Published: Zenodo 2023
• Subjects: hyperfine interactions; grapehene nanostructures; electron spin; nuclear spin; SPRING; Orca
• Online Access: https://dx.doi.org/10.5281/zenodo.7994061; https://zenodo.org/doi/10.5281/zenodo.7994061

ORCA data files for the publication: S. Sengupta, T. Frederiksen, and G. GiedkeHyperfine interactions in open-shell planar sp2-carbon nanostructuresPhys. Rev. B 107, 224433 (2023) [arXiv:2303.11422] We investigate hyperfine interaction (HFI) using density-functional theory for several open-shell planar sp2-carbon nanostructures displaying π magnetism. Our prototype structures include both benzenoid ([n]triangulenes and a graphene nanoribbon) as well as nonbenzenoid (indene, fluorene, and indene[2,1-b]fluorene) molecules. Our results obtained with orca indicate that isotropic Fermi contact and anisotropic dipolar terms contribute in comparable strength, rendering the HFI markedly anisotropic. We find that the magnitude of HFI in these molecules can reach more than 100 MHz, thereby opening up the possibility of experimental detection via methods such as electron spin resonance-scanning tunneling microscopy (ESR-STM). Using these results, we obtain empirical models based on π-spin polarizations at carbon sites. ... : We acknowledge funding from the European Union's Horizon 2020 research and innovation programme under grant agreement No 863098 (FET-Open project "SPRING") ...