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@ARTICLE{Ono:17654,
      author       = {Ono, T. and Tsukamoto, S.},
      title        = {{F}irst-principles study on atomic configuration of
                      electron-beam irradiated {C}60 film},
      journal      = {Physical review / B},
      volume       = {84},
      number       = {16},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-17654},
      pages        = {165410},
      year         = {2011},
      note         = {The authors would like to thank Kikuji Hirose and Yoshitada
                      Morikawa of Osaka University and Yoshiyuki Egami of Nagasaki
                      University for fruitful discussion. This research was
                      partially supported by Strategic Japanese-German Cooperative
                      Program from Japan Science and Technology Agency and
                      Deutsche Forschungsgemeinschaft, and by a Grant-in-Aid for
                      Scientific Research on Innovative Areas (Grant No. 22104007)
                      from the Ministry of Education, Culture, Sports, Science and
                      Technology, Japan. The numerical calculation was carried out
                      using the computer facilities of the Institute for Solid
                      State Physics at the University of Tokyo, the Research
                      Center for Computational Science at the National Institute
                      of Natural Science, the Center for Computational Sciences at
                      the University of Tsukuba, and the Information Synergy
                      Center at Tohoku University.},
      abstract     = {Density functional calculations of the atomic configuration
                      of electron-beam irradiated C-60 thin films were
                      implemented. By examining the electronic structure and
                      electron-transport properties of C-60 clusters, we found
                      that a rhombohedral C-60 polymer with sp(3)-bonded
                      dumbbell-shaped connections at the molecule junction is a
                      semiconductor with a narrow band gap. In addition, the
                      polymer changes to exhibit metallic behavior by forming
                      sp(2)-bonded peanut-shaped connections. Conductance below
                      the Fermi level increases and the peak of the conductance
                      spectrum arising from the t(u1) states of the C-60 molecule
                      becomes obscure after the connections are rearranged. The
                      present rhombohedral polymer, including the [2 + 2]
                      four-membered rings and peanut-shaped connections, is a
                      candidate for representing the structure of the metallic
                      C-60 polymer at the initial stage of electron-beam
                      irradiation.},
      keywords     = {J (WoSType)},
      cin          = {PGI-1 / IAS-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000299002600010},
      doi          = {10.1103/PhysRevB.84.165410},
      url          = {https://juser.fz-juelich.de/record/17654},
}