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@ARTICLE{Lazic:8160,
      author       = {Lazic, P. and Alaei, M. and Atodiresei, N. and Caciuc, V.
                      and Brako, R. and Blügel, S.},
      title        = {{D}ensity functional theory with nonlocal correlation: {A}
                      key to the solution of the {CO} adsorption puzzle},
      journal      = {Physical review / B},
      volume       = {81},
      number       = {4},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-8160},
      pages        = {045401},
      year         = {2010},
      note         = {The calculations were performed on the JUMP and Blue/Gene
                      supercomputers at the Forschungszentrum Julich,Germany. Two
                      of us, P. L. and S. B., thank the Deutsche
                      Forschungsgemeinschaft (DFG) (Priority Programme "Molecular
                      Magnetism") and Alexander von Humboldt foundation for
                      financial support. N. A. acknowledges the support of Japan
                      Society for the Promotion of Science. R. B. acknowledges the
                      support of MSES of the Republic of Croatia through Project
                      No. 098-0352828-2836EPS.},
      abstract     = {We study the chemisorption of CO molecule into sites of
                      different coordination on (111) surfaces of late 4d and 5d
                      transition metals. In an attempt to solve the well-known CO
                      adsorption puzzle, i.e., discrepancies of adsorption site
                      preferences with experiment which appear in the standard
                      density functional theory calculations, we have applied the
                      relatively new van der Waals-density functional of nonlocal
                      correlation. In all considered cases this reduces or
                      completely solves the site preference discrepancies and
                      improves the value of the adsorption energy. By introducing
                      a cutoff distance for nonlocal interaction we can pinpoint
                      the length scale at which the correlation plays a major role
                      in the systems considered.},
      keywords     = {J (WoSType)},
      cin          = {IAS-1 / IFF-1 / JARA-FIT / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)VDB781 /
                      $I:(DE-82)080009_20140620$ / I:(DE-Juel1)VDB1346},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000274002500083},
      doi          = {10.1103/PhysRevB.81.045401},
      url          = {https://juser.fz-juelich.de/record/8160},
}