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@ARTICLE{Sttele:907590,
      author       = {Sättele, Marie S. and Windischbacher, Andreas and
                      Greulich, Katharina and Egger, Larissa and Haags, Anja and
                      Kirschner, Hans and Ovsyannikov, Ruslan and Giangrisostomi,
                      Erika and Gottwald, Alexander and Richter, Mathias and
                      Soubatch, Serguei and Tautz, F. Stefan and Ramsey, Michael
                      G. and Puschnig, Peter and Koller, Georg and Bettinger,
                      Holger F. and Chassé, Thomas and Peisert, Heiko},
      title        = {{H}exacene on {C}u(110) and {A}g(110): {I}nfluence of the
                      {S}ubstrate on {M}olecular {O}rientation and {I}nterfacial
                      {C}harge {T}ransfer},
      journal      = {The journal of physical chemistry / C},
      volume       = {126},
      number       = {10},
      issn         = {1932-7447},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2022-02096},
      pages        = {5036 - 5045},
      year         = {2022},
      abstract     = {Hexacene, composed of six linearly fused benzene rings, is
                      an organic semiconductor material with superior electronic
                      properties. The fundamental understanding of the electronic
                      and chemical properties is prerequisite to any possible
                      application in devices. We investigate the orientation and
                      interface properties of highly ordered hexacene monolayers
                      on Ag(110) and Cu(110) with X-ray photoemission spectroscopy
                      (XPS), photoemission orbital tomography (POT), X-ray
                      absorption spectroscopy (XAS), low-energy electron
                      diffraction (LEED), scanning tunneling microscopy (STM), and
                      density functional theory (DFT). We find pronounced
                      differences in the structural arrangement of the molecules
                      and the electronic properties at the metal/organic
                      interfaces for the two substrates. While on Cu(110) the
                      molecules adsorb with their long molecular axis parallel to
                      the high symmetry substrate direction, on Ag(110), hexacene
                      adsorbs in an azimuthally slightly rotated geometry with
                      respect to the metal rows of the substrate. In both cases,
                      molecular planes are oriented parallel to the substrate. A
                      pronounced charge transfer from both substrates to different
                      molecular states affects the effective charge of different C
                      atoms of the molecule. Through analysis of experimental and
                      theoretical data, we found out that on Ag(110) the LUMO of
                      the molecule is occupied through charge transfer from the
                      metal, whereas on Cu(110) even the LUMO+1 receives a charge.
                      Interface dipoles are determined to a large extent by the
                      push-back effect, which are also found to differ
                      significantly between 6A/Ag(110) and 6A/Cu(110).},
      cin          = {PGI-3},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-3-20110106},
      pnm          = {5213 - Quantum Nanoscience (POF4-521)},
      pid          = {G:(DE-HGF)POF4-5213},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000776247200034},
      doi          = {10.1021/acs.jpcc.2c00081},
      url          = {https://juser.fz-juelich.de/record/907590},
}