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@ARTICLE{Atodiresei:2302,
      author       = {Atodiresei, N. and Caciuc, V. and Franke, J.H. and Blügel,
                      S.},
      title        = {{R}ole of the van der {W}aals interactions on the bonding
                      mechanism of pyridine on {C}u(110) and {A}g(110) surfaces:
                      {A} first-principles study},
      journal      = {Physical review / B},
      volume       = {78},
      number       = {4},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-2302},
      pages        = {045411},
      year         = {2008},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {We performed density-functional calculations aimed to
                      investigate the adsorption mechanism of a single pyridine
                      (C5H5N) molecule on Cu(110) and Ag(110) surfaces. Our ab
                      initio simulations show that, in the ground state, the
                      pyridine molecule adsorbs with its molecular plane
                      perpendicular to these substrates and is oriented along the
                      [001] direction. In this case, the bonding mechanism
                      involves a sigma bond through the lone-pair electrons of the
                      nitrogen atom. When the heterocyclic ring is parallel to the
                      surface, the bonding takes place via pi-like molecular
                      orbitals. However, depending on the position of the N atom
                      on the surface, the planar adsorption configuration can
                      relax to a perpendicular geometry. The role of the
                      long-range van der Waals interactions on the adsorption
                      geometries and energies was analyzed in the framework of the
                      semiempirical method proposed by Grimme [J. Comput. Chem.
                      27, 1787 (2006)]. We demonstrate that these dispersion
                      effects are very important for geometry and electronic
                      structure of flat adsorption configurations.},
      keywords     = {J (WoSType)},
      cin          = {IAS-1 / IFF-1 / JARA-FIT / JARA-SIM},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)VDB781 /
                      $I:(DE-82)080009_20140620$ / 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:000258190400091},
      doi          = {10.1103/PhysRevB.78.045411},
      url          = {https://juser.fz-juelich.de/record/2302},
}