% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Akola:57125,
      author       = {Akola, J. and Häkkinen, H.},
      title        = {{D}ensity functional study of gold atoms and clusters on a
                      graphite (0001) surface with defects},
      journal      = {Physical review / B},
      volume       = {74},
      number       = {16},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-57125},
      pages        = {165404},
      year         = {2006},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {Adsorption of gold atoms and clusters (N=6) on a graphite
                      (0001) surface with defects has been studied using density
                      functional theory. In addition to perfect graphite (0001),
                      three types of surface defects have been considered: a
                      surface vacancy (hole), a pyridinelike defect comprising
                      three grouped nitrogen atoms, and a substitutional doping by
                      N or B. Results for Au and Au-6 indicate that the surface
                      vacancy can form chemical bonds with Au as the three nearby
                      carbons align their dangling bonds towards the gold particle
                      (binding energy 2.4-2.6 eV). A similar chemically saturated
                      holelike construction with three pyridinic N atoms results
                      in a significant polarization interaction (1.1-1.2 eV),
                      whereas the binding with the perfect graphite surface is
                      weak (similar to 0.3 eV). The corresponding energies for the
                      B/N substituted surface are 0.8-1.2 eV (B) and 0.2-0.6 eV
                      (N), and the N impurity donates charge to Au/Au-6. Several
                      Au-6 isomers have been tested in different orientations on
                      substrate, and the triangular gas-phase geometry (D-3h)
                      standing on its apex is a low-energy configuration (N
                      substitution is an exception). In general, coordination
                      through corner atoms is energetically favorable. For the
                      surface vacancy, the presence of gold particles leads to a
                      significant surface reconstruction, whereas the pyridinelike
                      defect appears rigid. There is no significant charge
                      transfer, and the net charge on Au-6 ranges between -0.2e
                      and 0.1e.},
      keywords     = {J (WoSType)},
      cin          = {IFF-TH-I},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB30},
      pnm          = {Kondensierte Materie},
      pid          = {G:(DE-Juel1)FUEK414},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000241723700090},
      doi          = {10.1103/PhysRevB.74.165404},
      url          = {https://juser.fz-juelich.de/record/57125},
}