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@ARTICLE{Callsen:22355,
      author       = {Callsen, M. and Atodiresei, N. and Caciuc, V. and Blügel,
                      S.},
      title        = {{S}emiempirical van der {W}aals interactions versus ab
                      initio nonlocal correlation effects in the
                      thiophene-{C}u(111) system},
      journal      = {Physical review / B},
      volume       = {86},
      number       = {8},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-22355},
      pages        = {085439},
      year         = {2012},
      note         = {The authors thank Shigeru Tsukamoto and Toshiyuki Kakudate
                      for useful discussions. The computations were performed
                      under the auspices of the VSR at the computer JUROPA and the
                      Gauss Centre for Supercomputing at the high-performance
                      computer JUGENE operated by the Julich Supercomputer Centre
                      at the Forschungszentrum Julich. This work was financially
                      supported by the DFG (Grant No. SPP1243).},
      abstract     = {The adsorption mechanism of single thiophene (C4H4S),
                      4-thiophene (C16H10S4), and their dimers on the Cu(111)
                      surface has been studied in the framework of the density
                      functional theory (DFT). The importance of the London
                      dispersion effects on the molecule-surface adsorption
                      geometry and the corresponding binding energy was
                      investigated by using semiempirical and first-principles
                      methods. Interestingly, the physisorption character of the
                      thiophene bonding on Cu(111) suggested by strength of the
                      molecule-surface interaction as revealed by the DFT
                      calculations turns out to be a weak chemisorption even for
                      the DFT ground-state geometry when a nonlocal correlation
                      energy functional [Dion et al., Phys. Rev. Lett. 92, 246401
                      (2004)] is used. Our ab initio calculations also suggest
                      that the formation of thiophene and 4-thiophene dimers is
                      energetically favorable with respect to the adsorption of
                      single molecules.},
      keywords     = {J (WoSType)},
      cin          = {IAS-1 / PGI-1 / JARA-FIT / JARA-SIM},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$ / I:(DE-Juel1)VDB1045},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000307724800005},
      doi          = {10.1103/PhysRevB.86.085439},
      url          = {https://juser.fz-juelich.de/record/22355},
}