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@ARTICLE{Klein:894722,
      author       = {Klein, Benedikt P. and Morbec, Juliana M. and Franke,
                      Markus and Greulich, Katharina K. and Sachs, Malte and
                      Parhizkar, Shayan and Posseik, Francois and Schmid, Martin
                      and Hall, Samuel J. and Maurer, Reinhard J. and Meyer, Bernd
                      and Tonner, Ralf and Kumpf, Christian and Kratzer, Peter and
                      Gottfried, J. Michael},
      title        = {{M}olecule–{M}etal {B}ond of {A}lternant versus
                      {N}onalternant {A}romatic {S}ystems on {C}oinage {M}etal
                      {S}urfaces: {N}aphthalene versus {A}zulene on {A}g(111) and
                      {C}u(111)},
      journal      = {The journal of physical chemistry / C},
      volume       = {123},
      number       = {48},
      issn         = {1932-7455},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2021-03374},
      pages        = {29219 - 29230},
      year         = {2019},
      abstract     = {Interfaces between polycyclic π-electron systems and
                      metals play prominent roles in organic or graphene-based
                      (opto)electronic devices, in which performance-related
                      parameters depend critically on the properties of
                      metal/semiconductor contacts. Here, we explore how the
                      topology of the π-electron system influences the bonding
                      and the electronic properties of the interface. We use
                      azulene as a model for nonalternant pentagon–heptagon
                      (5–7) ring pairs and compare it to its isomer naphthalene,
                      which represents the alternant 6–6 ring pair. Their
                      coverage-dependent interaction with Ag(111) and Cu(111)
                      surfaces was studied with the normal-incidence X-ray
                      standing wave (NIXSW) technique, near-edge X-ray absorption
                      fine structure (NEXAFS) spectroscopy, UV and X-ray
                      photoelectron spectroscopies (UPS and XPS), and density
                      functional theory (DFT). Coverage-dependent adsorption
                      heights and spectroscopic data reveal that azulene forms
                      shorter interfacial bonds than naphthalene and engages in
                      stronger electronic interactions with both surfaces. These
                      differences are more pronounced on Cu. Increasing coverages
                      lead to larger adsorption heights, indicating bond weakening
                      by intermolecular repulsion. The extensive DFT calculations
                      include dispersive interactions using (1) the DFT-D3 scheme,
                      (2) the vdWsurf correction based on DFT-TS, (3) a many-body
                      dispersion (MBD) correction scheme, and (4) the D3surf
                      scheme. All methods predict the adsorption heights
                      reasonably well with an average error below 0.1 Å. The
                      stronger bond of azulene is attributed to its nonalternant
                      topology, which results in a reduced highest occupied
                      molecular orbital (HOMO)–lowest occupied molecular orbital
                      (LUMO) gap and brings the LUMO energetically close to the
                      Fermi energy of the metal, causing stronger hybridization
                      with electronic states of the metal surfaces.},
      cin          = {PGI-3},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-3-20110106},
      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},
      UT           = {WOS:000501623100016},
      doi          = {10.1021/acs.jpcc.9b08824},
      url          = {https://juser.fz-juelich.de/record/894722},
}