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@ARTICLE{Logsdail:19950,
      author       = {Logsdail, A.J. and Akola, J.},
      title        = {{I}nteraction of {A}u(16) {N}anocluster with {D}efects in
                      {S}upporting {G}raphite: {A} {D}ensity-{F}unctional {S}tudy},
      journal      = {The journal of physical chemistry / C},
      volume       = {115},
      issn         = {1932-7447},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {PreJuSER-19950},
      pages        = {15240 - 15250},
      year         = {2011},
      note         = {This work was carried out under the HPC-EUROPA2 project
                      (Project Number: 228398) with the support of the European
                      Community - Research Infrastructure Action of the FP7.
                      Financial support from the EPSRC, U.K. (A.J.L., DTA Award
                      Reference: EP/P504678/1), the University of Birmingham, U.K.
                      (A.J.L.), and the Academy of Finland (J.A.) is acknowledged.
                      The authors acknowledge R. L. Johnston for many useful and
                      insightful conversations. Computational resources were
                      provided by the Finnish IT Center for Science (CSC),
                      Helsinki, Finland, the John von Neumann Institute for
                      Computing (NIC), Forschungszentrum Julich, Germany, and the
                      University of Birmingham, Edgbaston, U.K.<SUP>55</SUP>},
      abstract     = {Soft-landed adsorption of Au-16 on bilayered graphene is
                      investigated using density functional theory. The
                      orientation of the Au-16 cluster and number of neighboring
                      surface vacancies affect the overall structural and
                      electronic properties of the cluster. The results of the
                      PBE, vdW-DF, and vdW-DF2 exchange-correlation functionals
                      are compared for the cluster-substrate interaction for
                      systems with and without defects. In the presence of defects
                      size two and greater, an Au atom adsorbs into the topmost
                      graphene layer; this strongly influences the binding energy
                      (>3 eV), while inducing substantial bending in the carbon
                      plane and altering electronic properties of the system.
                      Though the T-d-symmetry and electronegative properties of
                      the Au-16 structure change in the presence of greater
                      neighboring defects, elements of the cagelike starting
                      structure remain throughout. The electron localization
                      function shows that the in-plane Au-C bonds are of
                      delocalized (metallic) nature and there is a local charge
                      transfer to the coordinating Au. However, the net charge
                      transfer between adsorbate and substrate is considerable
                      only for the defect-free case (0.8e to Au-16). Finally, the
                      binding of O-2 molecules to the adsorbed Au-16 cluster is
                      used to probe the potential catalytic activity of graphite
                      and carbon nanotube systems, and in one case (for defect
                      size two) the adsorbed O-2 switches on the catalytically
                      active superoxo-state.},
      keywords     = {J (WoSType)},
      cin          = {PGI-1},
      ddc          = {540},
      cid          = {I:(DE-Juel1)PGI-1-20110106},
      pnm          = {Grundlagen für zukünftige Informationstechnologien /
                      HPC-EUROPA2 - Pan-European Research infrastructure on High
                      Performance Computing for 21st century Science (228398)},
      pid          = {G:(DE-Juel1)FUEK412 / G:(EU-Grant)228398},
      shelfmark    = {Chemistry, Physical / Nanoscience $\&$ Nanotechnology /
                      Materials Science, Multidisciplinary},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000293419700017},
      doi          = {10.1021/jp203274a},
      url          = {https://juser.fz-juelich.de/record/19950},
}