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@ARTICLE{Caciuc:23153,
      author       = {Caciuc, V. and Atodiresei, N. and Callsen, M. and Lazic, P.
                      and Blügel, S.},
      title        = {{A}b initio and semi-empirical van der {W}aals study of
                      graphene-boron nitride interaction from a molecular point of
                      view},
      journal      = {Journal of physics / Condensed matter},
      volume       = {24},
      issn         = {0953-8984},
      address      = {Bristol},
      publisher    = {IOP Publ.},
      reportid     = {PreJuSER-23153},
      pages        = {424214},
      year         = {2012},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {We have performed a systematic semi-empirical and ab initio
                      van der Waals study to investigate the bonding mechanism of
                      benzene (C(6)H(6)), triazine (C(3)N(3)H(3)) and borazine
                      (B(3)N(3)H(6)) adsorbed on graphene and a single boron
                      nitride (BN) sheet. The two semi-empirical approaches used
                      to include the van der Waals (vdW) interactions in our
                      density functional theory (DFT) calculations suggest that
                      the strength of the molecule-surface interaction corresponds
                      to a strong physisorption with no net charge transfer
                      between the molecules and the corresponding substrates. This
                      observation is strengthened by the use of first-principles
                      non-local correlation vdW-DF functionals which provide a
                      sound physical basis to include vdW interactions in DFT
                      calculations. In particular we have employed two flavors of
                      vdW-DF functionals which enabled us to determine the role of
                      the non-local correlation effects in the molecule-surface
                      bonding mechanism which cannot be assessed by using only
                      semi-empirical vdW methods. Our study also reveals that the
                      strength of the molecule-surface interaction can be
                      influenced by the electronegativity of the B, C and N
                      atoms.},
      cin          = {PGI-1 / IAS-1 / JARA-FIT / JARA-SIM},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406 /
                      $I:(DE-82)080009_20140620$ / I:(DE-Juel1)VDB1045},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:23032913},
      UT           = {WOS:000309956300015},
      doi          = {10.1088/0953-8984/24/42/424214},
      url          = {https://juser.fz-juelich.de/record/23153},
}