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@ARTICLE{Tsukamoto:888418,
      author       = {Tsukamoto, Shigeru and Nakaya, Masato and Caciuc, Vasile
                      and Atodiresei, Nicolae and Nakayama, Tomonobu},
      title        = {{L}ocal dimerization and dedimerization of {C}60 molecules
                      under a tip of scanning tunneling microscope: {A}
                      first-principles study},
      journal      = {Carbon},
      volume       = {159},
      issn         = {0008-6223},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {FZJ-2020-04895},
      pages        = {638 - 647},
      year         = {2020},
      abstract     = {The local dimerization and dedimerization of C60 molecules
                      in a C60 thin film using a scanning tunneling microscopy
                      (STM) [M. Nakaya et al. Adv. Mater. 22, 1622 (2010)] are
                      promising techniques for realizing ultradense data storages.
                      However, the detailed mechanism of the reversible
                      topochemical reactions has not been clarified yet. Based on
                      the density functional theory we explain the mechanism in
                      terms of charging and electric-field effects on the
                      molecules. The total-energy calculations reveal that when
                      the C60 molecules in the surface layer are negatively
                      charged, the dimerization is promoted and inter-layer dimers
                      composed of two C60 molecules in different layers are formed
                      dominantly over in-plane dimers. When the thin-film surface
                      is positively charged or the inter-layer dimers are exposed
                      to a strong electric field, a C60 monomer pair becomes more
                      stable than a C60 dimer, and the dedimerization is promoted.
                      These results predict competition between the dimerization
                      and dedimerization of a negatively charged C60 binary system
                      in a strong electric field, which is indeed confirmed by our
                      STM experiments. In addition, the dedimerization induced in
                      the electric field is discussed from the viewpoints of the
                      intermolecular donor-acceptor interaction and the
                      charge-dipole relaxation of a C60 binary system.},
      cin          = {IAS-1 / PGI-1 / JARA-FIT / JARA-HPC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
      pnm          = {142 - Controlling Spin-Based Phenomena (POF3-142) / 143 -
                      Controlling Configuration-Based Phenomena (POF3-143) /
                      Hybrid 2D-based interfaces from first principles
                      $(jias1e_20190501)$},
      pid          = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143 /
                      $G:(DE-Juel1)jias1e_20190501$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000514195100067},
      doi          = {10.1016/j.carbon.2019.12.046},
      url          = {https://juser.fz-juelich.de/record/888418},
}