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@ARTICLE{Logsdail:201502,
      author       = {Logsdail, Andrew J. and Johnston, Roy. L. and Akola,
                      Jaakko},
      title        = {{I}mproving the {A}dsorption of {A}u {A}toms and
                      {N}anoparticles on {G}raphite via {L}i {I}ntercalation},
      journal      = {The journal of physical chemistry / C},
      volume       = {117},
      number       = {44},
      issn         = {1932-7455},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2015-03797},
      pages        = {22683 - 22695},
      year         = {2013},
      abstract     = {Supported nanoclusters have an important future in chemical
                      processes such as catalysis. However, to optimize the
                      properties of supported nanoclusters, attention must be paid
                      to the electronic properties of both adsorbate and substrate
                      materials. Highly ordered pyrolytic graphite is commonly
                      used as a substrate for Au nanoclusters; however, cluster
                      functionality and mobility is a problem on this inert
                      surface. Therefore, we have designed a model for Li-doped
                      graphite and investigated the electronic properties of
                      adsorbed Au atoms and nanoclusters on this material using
                      density functional theory (DFT). We find that increasing the
                      concentration of Li atoms in the substrate results in
                      improved adsorption for both Au atoms and Au16 nanoclusters
                      onto the surface, with adsorption energies up to 0.96 and
                      1.50 eV, respectively, when using the Perdew, Burke, and
                      Ernzerhof (PBE) exchange-correlation functional. In the case
                      of the Au16 nanocluster, charge transfer of >1 e is
                      computed, which should make this supported system
                      functionally suitable for reactions such as CO oxidation.
                      Furthermore, a pseudoionic bond is observed in some cases
                      for atomic Au over a surface C atom, though the presence of
                      such chemical interaction is dependent on the
                      exchange-correlation functional used.},
      cin          = {IAS-1 / PGI-1},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106},
      pnm          = {422 - Spin-based and quantum information (POF2-422)},
      pid          = {G:(DE-HGF)POF2-422},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000326845400027},
      doi          = {10.1021/jp405670v},
      url          = {https://juser.fz-juelich.de/record/201502},
}