These insights not only push the boundaries of experimental physics but also serve as a crucial benchmark for advancing theoretical calculation methods. The comparison between theory and experiment led to a surprising discovery that challenges long-standing assumptions regarding the underlying density functional theory.
The study’s results suggest that the common interpretation of so-called Kohn-Sham orbitals as an approximation for electron states may be more reliable than previously assumed. Furthermore, these new insights into the electronic properties of this nano-graphene molecule pave the way for future applications in the field of organic solar cells. Or, in the words of one of the peer reviewers: "I think the scientific community will be extremely pleased to see this manuscript appear in Physical Review B!"
Publication:
Tomographic identification of all molecular orbitals in a wide binding-energy range,
Haags, A.; Brandstetter, D.; Yang, X.; Egger, L.; Kirschner, H.; Gottwald, A.; Richter, M.; Koller, G.; Bocquet, F. C.; Wagner, C.; Ramsey, M. G.; Soubatch, S.; Puschnig, P. & Tautz, F. S, Phys. Rev. B 111, 165402 (2025)
https://doi.org/10.1103/PhysRevB.111.165402