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@ARTICLE{Haags:894718,
      author       = {Haags, Anja and Reichmann, Alexander and Fan, Qitang and
                      Egger, Larissa and Kirschner, Hans and Naumann, Tim and
                      Werner, Simon and Vollgraff, Tobias and Sundermeyer, Jörg
                      and Eschmann, Lukas and Yang, Xiaosheng and Brandstetter,
                      Dominik and Posseik, Francois and Koller, Georg and
                      Gottwald, Alexander and Richter, Mathias and Ramsey, Michael
                      G. and Rohlfing, Michael and Puschnig, Peter and Gottfried,
                      J. Michael and Soubatch, Serguei and Tautz, F. Stefan},
      title        = {{K}ekulene: {O}n-{S}urface {S}ynthesis, {O}rbital
                      {S}tructure, and {A}romatic {S}tabilization},
      journal      = {ACS nano},
      volume       = {14},
      number       = {11},
      issn         = {1936-086X},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2021-03370},
      pages        = {15766 - 15775},
      year         = {2020},
      abstract     = {We revisit the question of kekulene’s aromaticity by
                      focusing on the electronic structure of its frontier
                      orbitals as determined by angle-resolved photoemission
                      spectroscopy. To this end, we have developed a specially
                      designed precursor,
                      1,4,7(2,7)-triphenanthrenacyclononaphane-2,5,8-triene, which
                      allows us to prepare sufficient quantities of kekulene of
                      high purity directly on a Cu(111) surface, as confirmed by
                      scanning tunneling microscopy. Supported by density
                      functional calculations, we determine the orbital structure
                      of kekulene’s highest occupied molecular orbital by
                      photoemission tomography. In agreement with a recent
                      aromaticity assessment of kekulene based solely on C–C
                      bond lengths, we conclude that the π-conjugation of
                      kekulene is better described by the Clar model rather than a
                      superaromatic model. Thus, by exploiting the capabilities of
                      photoemission tomography, we shed light on the question
                      which consequences aromaticity holds for the frontier
                      electronic structure of a π-conjugated molecule.},
      cin          = {PGI-3 / NIC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)PGI-3-20110106 / I:(DE-Juel1)NIC-20090406},
      pnm          = {5213 - Quantum Nanoscience (POF4-521) / DFG project
                      396769409 - Grundlagen der Photoemissionstomographie},
      pid          = {G:(DE-HGF)POF4-5213 / G:(GEPRIS)396769409},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {33186031},
      UT           = {WOS:000595533800118},
      doi          = {10.1021/acsnano.0c06798},
      url          = {https://juser.fz-juelich.de/record/894718},
}