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@ARTICLE{Haags:1053956,
      author       = {Haags, Anja and Reichmann, Alexander and Ruan, Zilin and
                      Fan, Qitang and Egger, Larissa and Kirschner, Hans and
                      Naumann, Tim and Werner, Simon and Kleykamp, Olaf and
                      Martinez Castro, Jose and Lüpke, Felix and Bocquet,
                      François C. and Kumpf, Christian and Soubatch, Serguei and
                      Gottwald, Alexander and Koller, Georg and Ramsey, Michael G.
                      and Richter, Mathias and Sundermeyer, Jörg and Puschnig,
                      Peter and Gottfried, J. Michael and Tautz, F. Stefan and
                      Wenzel, Sabine},
      title        = {{M}ulti-{O}rbital {C}harge {T}ransfer into {N}onplanar
                      {C}ycloarenes {R}evealed with {CO}-{F}unctionalized {STM}
                      {T}ips},
      journal      = {The journal of physical chemistry letters},
      volume       = {17},
      number       = {5},
      issn         = {1948-7185},
      address      = {Washington, DC},
      publisher    = {ACS},
      reportid     = {FZJ-2026-01633},
      pages        = {1296–1304},
      year         = {2026},
      abstract     = {On-surface synthesis enables the tunable preparation of
                      diverse molecular systems with tailored properties.
                      Recently, the highly selective synthesis of kekulene
                      $(>99\%)$ on Cu(111) and isokekulene $(92\%)$ on Cu(110)
                      from the same molecular precursor was demonstrated. Scanning
                      tunneling microscopy (STM) with CO-functionalized tips can
                      identify individual molecules based on their geometric
                      structure at low coverage on Cu(110) but also reveals
                      complex features arising from electronic contributions near
                      the Fermi energy. Here, we investigate the origin of these
                      features by simulating STM images based on a weighted sum of
                      multiple molecular orbitals, for which we employ weights
                      based on the calculated molecular-orbital projected density
                      of states. This analysis provides direct experimental
                      evidence for charge transfer from the surface into multiple
                      formerly unoccupied molecular orbitals for single molecules
                      of kekulene as well as isokekulene in its two nonplanar
                      adsorption configurations. In comparison, the
                      area-integrating photoemission orbital tomography technique
                      confirms the charge transfer as well as the high selectivity
                      for the formation of a full monolayer of predominantly
                      isokekulene on Cu(110). Our STM-based approach is applicable
                      to a wide range of adsorbed molecular systems and
                      specifically also suited for strongly interacting surfaces,
                      nonplanar molecules, and compounds accessible only in
                      extremely low yields.},
      cin          = {PGI-3},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-3-20110106},
      pnm          = {5213 - Quantum Nanoscience (POF4-521) / SFB 1083 A12 -
                      Struktur und Anregungen von hetero-epitaktischen
                      Schichtsystemen aus schwach wechselwirkenden 2D-Materialien
                      und molekularen Schichten (A12) (385975694) / ML4Q - Machine
                      Learning for Quantum (101120240) / Orbital Cinema -
                      Photoemission Orbital Cinematography: An ultrafast wave
                      function lab (101071259)},
      pid          = {G:(DE-HGF)POF4-5213 / G:(GEPRIS)385975694 /
                      G:(EU-Grant)101120240 / G:(EU-Grant)101071259},
      typ          = {PUB:(DE-HGF)16},
      doi          = {10.1021/acs.jpclett.5c03268},
      url          = {https://juser.fz-juelich.de/record/1053956},
}