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@ARTICLE{Haags:1041556,
      author       = {Haags, Anja and Yang, Xiaosheng and Egger, Larissa and
                      Brandstetter, Dominik and Kirschner, Hans and Gottwald,
                      Alexander and Richter, Mathias and Koller, Georg and Ramsey,
                      Michael G. and Bocquet, François C. and Soubatch, Serguei
                      and Tautz, Frank Stefan and Puschnig, Peter},
      title        = {{B}enchmarking theoretical electronic structure methods
                      with photoemission orbital tomography},
      publisher    = {arXiv},
      reportid     = {FZJ-2025-02313},
      year         = {2022},
      abstract     = {In the past decade, photoemission orbital tomography (POT)
                      has evolved into a powerful tool to investigate the
                      electronic structure of organic molecules adsorbed on
                      (metallic) surfaces. By measuring the angular distribution
                      of photoelectrons as a function of binding energy and making
                      use of the momentum-space signature of molecular orbitals,
                      POT leads to an orbital-resolved picture of the electronic
                      density of states at the organic/metal interface. In this
                      combined experimental and theoretical work, we apply POT to
                      the prototypical organic $π$-conjugated molecule bisanthene
                      (C$_{28}$H$_{14}$) which forms a highly oriented monolayer
                      on a Cu(110) surface. Experimentally, we identify an
                      unprecedented number of 13 $π$ and 12 $σ$ orbitals of
                      bisanthene and measure their respective binding energies and
                      spectral lineshapes at the bisanthene/Cu(110) interface.
                      Theoretically, we perform density functional calculations
                      for this interface employing four widely used
                      exchange-correlation functionals from the families of the
                      generalized gradient approximations as well as global and
                      range-separated hybrid functionals. By analyzing the
                      electronic structure in terms of orbital-projected density
                      of states, we arrive at a detailed orbital-by-orbital
                      assessment of theory vs. experiment. This allows us to
                      benchmark the performance of the investigated functionals
                      with regards to their capability of accounting for the
                      orbital energy alignment at organic/metal interfaces.},
      keywords     = {Materials Science (cond-mat.mtrl-sci) (Other) / Chemical
                      Physics (physics.chem-ph) (Other) / FOS: Physical sciences
                      (Other)},
      cin          = {PGI-3},
      cid          = {I:(DE-Juel1)PGI-3-20110106},
      pnm          = {5213 - Quantum Nanoscience (POF4-521)},
      pid          = {G:(DE-HGF)POF4-5213},
      typ          = {PUB:(DE-HGF)25},
      doi          = {10.48550/ARXIV.2209.11516},
      url          = {https://juser.fz-juelich.de/record/1041556},
}