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@ARTICLE{Brako:12569,
      author       = {Brako, R. and Sokcevic, D. and Lazic, P. and Atodiresei,
                      N.},
      title        = {{G}raphene on the {I}r(111) surface: from van der {W}aals
                      to strong bonding},
      journal      = {New journal of physics},
      volume       = {12},
      issn         = {1367-2630},
      address      = {[Bad Honnef]},
      publisher    = {Dt. Physikalische Ges.},
      reportid     = {PreJuSER-12569},
      pages        = {113016},
      year         = {2010},
      note         = {This work was supported by the Ministry of Science,
                      Education and Sports of the Republic of Croatia, under
                      contract no. 098-0352828-2863. P Lazic acknowledges
                      financial support from the Alexander von Humboldt
                      Foundation. The calculations were performed on JUROPA and
                      JUGENE supercomputers at the Julich Supercomputing Centre,
                      Forschungszentrum Julich, Germany.},
      abstract     = {We calculated the properties of a graphene monolayer on the
                      Ir(111) surface, using the model in which the periodicities
                      of the two structures are assumed equal, instead of the
                      observed slight mismatch which leads to a large
                      superperiodic unit cell. We used the density functional
                      theory approach supplemented with the recently developed van
                      der Waals-density function (vdW-DF) non-local correlation
                      functional. The latter is essential for treating the vdW
                      interaction, which is crucial for the adsorption distances
                      and energies of the rather weakly bound graphene. When
                      additional iridium atoms are put on top of graphene, the
                      electronic structure of C atoms acquires the sp(3) character
                      and strong bonds with the iridium atoms are formed. We
                      discuss the validity of the approximations used and their
                      relevance to other graphene-metal systems.},
      keywords     = {J (WoSType)},
      cin          = {IFF-1 / IAS-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB781 / I:(DE-Juel1)IAS-1-20090406},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Multidisciplinary},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000284773400003},
      doi          = {10.1088/1367-2630/12/11/113016},
      url          = {https://juser.fz-juelich.de/record/12569},
}