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@ARTICLE{Atodiresei:4532,
      author       = {Atodiresei, N. and Caciuc, V. and Lazic, P. and Blügel,
                      S.},
      title        = {{C}hemical versus van der {W}aals {I}nteraction: {T}he
                      {R}ole of the {H}eteroatom in the {F}lat {A}bsorption of
                      {A}romatic {M}olecules {C}6{H}6, {C}5{NH}5, and {C}4{N}2{H}4
                      on the {C}u(110) {S}urface},
      journal      = {Physical review letters},
      volume       = {102},
      issn         = {0031-9007},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-4532},
      pages        = {136809},
      year         = {2009},
      note         = {This work was supported by the German Physical Society,
                      Alexander von Humboldt Foundation, and Japan Society for the
                      Promotion of Science.},
      abstract     = {We perform first-principles calculations aimed at
                      investigating the role of a heteroatom such as N in the
                      chemical and long-range van der Waals (vdW) interactions for
                      a flat adsorption of several pi-conjugated molecules on the
                      Cu(110) surface. Our study reveals that the alignment of the
                      molecular orbitals at the adsorbate-substrate interface
                      depends on the number of heteroatoms. As a direct
                      consequence, the molecule-surface vdW interactions involve
                      not only pi-like orbitals which are perpendicular to the
                      molecular plane but also sigma-like orbitals delocalized in
                      the molecular plane.},
      keywords     = {J (WoSType)},
      cin          = {IAS-1 / IFF-1 / JARA-FIT / JARA-HPC},
      ddc          = {550},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)VDB781 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Multidisciplinary},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000264888600058},
      doi          = {10.1103/PhysRevLett.102.136809},
      url          = {https://juser.fz-juelich.de/record/4532},
}