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@ARTICLE{Rytknen:41606,
      author       = {Rytkönen, K. and Akola, J. and Manninen, M.},
      title        = {{S}odium atoms and clusters on graphite: a density
                      functional study},
      journal      = {Physical review / B},
      volume       = {69},
      number       = {20},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-41606},
      pages        = {205404},
      year         = {2004},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {Sodium atoms and clusters (Nless than or equal to5) on
                      graphite (0001) are studied using density functional theory,
                      pseudopotentials and periodic boundary conditions. A single
                      Na atom is observed to bind at a hollow site 2.45 Angstrom
                      above the surface with an adsorption energy of 0.51 eV. The
                      small diffusion barrier of 0.06 eV indicates a flat
                      potential energy surface. Increased Na coverage results in a
                      weak adsorbate-substrate interaction, which is evident in
                      the larger separation from the surface in the cases of Na-3,
                      Na-4, Na-5, and the (2x2) Na overlayer. The binding is weak
                      for Na-2, which has a full valence electron shell. The
                      presence of substrate modifies the structures of Na-3, Na-4,
                      and Na-5 significantly, and both Na-4 and Na-5 are distorted
                      from planarity. The calculated formation energies suggest
                      that clustering of atoms is energetically favorable, and
                      that the open shell clusters (e.g., Na-3 and Na-5) can be
                      more abundant on graphite than in the gas phase. Analysis of
                      the lateral charge density distributions of Na and Na-3
                      shows a charge transfer of similar to0.5 electrons in both
                      cases.},
      keywords     = {J (WoSType)},
      cin          = {IFF-TH-I},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB30},
      pnm          = {Kondensierte Materie},
      pid          = {G:(DE-Juel1)FUEK242},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000222095700067},
      doi          = {10.1103/PhysRevB.69.205404},
      url          = {https://juser.fz-juelich.de/record/41606},
}