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@ARTICLE{Liu:826502,
      author       = {Liu, Wei and Maaß, Friedrich and Willenbockel, Martin and
                      Bronner, Christopher and Schulze, Michael and Soubatch,
                      Serguei and Tautz, F. S. and Tegeder, Petra and Tkatchenko,
                      Alexandre},
      title        = {{Q}uantitative {P}rediction of {M}olecular {A}dsorption:
                      {S}tructure and {B}inding of {B}enzene on {C}oinage
                      {M}etals},
      journal      = {Physical review letters},
      volume       = {115},
      number       = {3},
      issn         = {1079-7114},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {FZJ-2017-00725},
      pages        = {036104},
      year         = {2015},
      abstract     = {Interfaces between organic molecules and solid surfaces
                      play a prominent role in heterogeneous catalysis, molecular
                      sensors and switches, light-emitting diodes, and
                      photovoltaics. The properties and the ensuing function of
                      such hybrid interfaces often depend exponentially on
                      molecular adsorption heights and binding strengths, calling
                      for well-established benchmarks of these two quantities.
                      Here we present systematic measurements that enable us to
                      quantify the interaction of benzene with the Ag(111) coinage
                      metal substrate with unprecedented accuracy (0.02 Å in the
                      vertical adsorption height and 0.05 eV in the binding
                      strength) by means of normal-incidence x-ray standing waves
                      and temperature-programed desorption techniques. Based on
                      these accurate experimental benchmarks for a prototypical
                      molecule-solid interface, we demonstrate that recently
                      developed first-principles calculations that explicitly
                      account for the nonlocality of electronic exchange and
                      correlation effects are able to determine the structure and
                      stability of benzene on the Ag(111) surface within
                      experimental error bars. Remarkably, such precise
                      experiments and calculations demonstrate that despite
                      different electronic properties of copper, silver, and gold,
                      the binding strength of benzene is equal on the (111)
                      surface of these three coinage metals. Our results suggest
                      the existence of universal binding energy trends for
                      aromatic molecules on surfaces.},
      cin          = {PGI-3},
      ddc          = {550},
      cid          = {I:(DE-Juel1)PGI-3-20110106},
      pnm          = {141 - Controlling Electron Charge-Based Phenomena
                      (POF3-141)},
      pid          = {G:(DE-HGF)POF3-141},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000358034400003},
      doi          = {10.1103/PhysRevLett.115.036104},
      url          = {https://juser.fz-juelich.de/record/826502},
}