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@ARTICLE{Atodiresei:56795,
      author       = {Atodiresei, N. and Schroeder, K. and Blügel, S.},
      title        = {{D}ensity-functional theory study on the arrangement of
                      adsorbed formate molecules on {C}u(110)},
      journal      = {Physical review / B},
      volume       = {75},
      number       = {11},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-56795},
      pages        = {115407},
      year         = {2007},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {The interaction of formate molecules with the Cu(110)
                      surface is investigated using density-functional theory
                      calculations. We find that in the most stable structures for
                      low and high coverage, the formate molecules are sitting
                      perpendicular to the Cu(110) surface, and they are adsorbed
                      in a bridge position, i.e., the O-C-O group forms a bridge
                      between two Cu atoms. Other tested configurations are less
                      stable by at least 0.45 eV per formate molecule. In the case
                      of an oxygen-precovered Cu(110) surface with high formate
                      coverage [two molecules in a (2x2) unit cell] we find a very
                      similar adsorption geometry. We find an attractive
                      interaction between adsorbed formate molecules on the copper
                      surface. Our results are consistent with experimental
                      results by scanning tunneling microscopy and photoelectron
                      diffraction.},
      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:000245329600112},
      doi          = {10.1103/PhysRevB.75.115407},
      url          = {https://juser.fz-juelich.de/record/56795},
}