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@ARTICLE{Atodiresei:58309,
      author       = {Atodiresei, N. and Caciuc, V. and Schroeder, K. and
                      Blügel, S.},
      title        = {{F}irst-principles investigation of terephthalic acid on
                      {C}u(110)},
      journal      = {Physical review / B},
      volume       = {76},
      number       = {11},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-58309},
      pages        = {115433},
      year         = {2007},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {We performed first-principles calculations within the
                      density functional theory aimed to investigate the
                      two-dimensional geometry of one monolayer of terephthalic
                      acid (TPA) adsorbed on Cu(110) surface. The key issue of our
                      study is to elucidate if the molecule-molecule interactions
                      include a hydrogen bond, since such a bond would hinder the
                      possibility to chemically functionalize this surface [see D.
                      S. Martin , Phys. Rev. B 66, 155427 (2002)]. In this
                      context, our ab initio simulations are focused on the role
                      of the spatial position of the hydrogen atom of the
                      carboxylic group (COOH) for the structural stability of the
                      TPA-Cu(110) system. It was found that an adsorption geometry
                      involving a hydrogen bond is energetically unfavorable. The
                      energy barrier separating these configurations was
                      calculated for several different pathways of rotating the H
                      - O bond of the carboxylate group (OCO). We also analyze the
                      real-space topography of four different adsorption
                      geometries by simulating scanning tunneling microscopy (STM)
                      images for several values of the applied bias voltage (+/-
                      0.5, +/- 1, and +/- 2 eV). At small positive bias voltage
                      (+/- 0.5), only two adsorption configurations can be imaged
                      by STM. Besides this, theoretical STM images of these
                      structures show specific feature for each case considered,
                      and thus they can help to experimentally discriminate
                      between the TPA-Cu(110) geometries considered in our study.},
      keywords     = {J (WoSType)},
      cin          = {CNI / IFF-1 / IFF-3 / JARA-FIT / JARA-SIM},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB381 / I:(DE-Juel1)VDB781 /
                      I:(DE-Juel1)VDB783 / $I:(DE-82)080009_20140620$ /
                      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:000249786400124},
      doi          = {10.1103/PhysRevB.76.115433},
      url          = {https://juser.fz-juelich.de/record/58309},
}