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@ARTICLE{Rohlfing:60718,
      author       = {Rohlfing, M. and Temirov, R. and Tautz, F. S.},
      title        = {{A}dsorption structure and scanning tunneling data of a
                      prototype organic-inorganic interface: {PTCDA} on {A}g(111)},
      journal      = {Physical review / B},
      volume       = {76},
      number       = {11},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-60718},
      pages        = {115421},
      year         = {2007},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {We present density-functional calculations of a monolayer
                      of 3,4,9,10-perylene-tetracarboxylic-dianhydride adsorbed on
                      the Ag(111) surface, yielding detailed insight into the
                      structural and electronic properties of this prototypical
                      adsorption system. Using the local-density approximation as
                      the best choice for the exchange-correlation functional, we
                      discuss the bond lengths inside the molecules, the
                      distortion of the molecules due to adsorption, and their
                      position and orientation relative to the substrate and to
                      each other. Based on the calculated geometric and electronic
                      structures, we calculate scanning tunneling microscopy and
                      spectroscopy data within the Tersoff-Hamann framework [Phys.
                      Rev. B. 31, 805 (1985)]. To this end, two-dimensional
                      Fourier transform methods and spatial extrapolation
                      techniques are employed to evaluate the sample wave
                      functions at the tip position. We obtain constant-current
                      images and spectral data that reveal detailed information
                      about the electronic structure of the system. In addition,
                      we have measured the same data by low-temperature scanning
                      tunneling microscopy and scanning tunneling spectroscopy.
                      Our measured and calculated data are in good agreement with
                      one another.},
      keywords     = {J (WoSType)},
      cin          = {IBN-3 / CNI / JARA-FIT},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB801 / I:(DE-Juel1)VDB381 /
                      $I:(DE-82)080009_20140620$},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000249786400112},
      doi          = {10.1103/PhysRevB.76.115421},
      url          = {https://juser.fz-juelich.de/record/60718},
}