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@ARTICLE{Akola:53353,
      author       = {Akola, J. and Rytkonen, K. and Manninen, M.},
      title        = {{E}lectronic properties of single-walled carbon nanotubes
                      inside cyclic supermolecules},
      journal      = {The journal of physical chemistry / B},
      volume       = {110},
      issn         = {1520-6106},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {PreJuSER-53353},
      pages        = {5186 - 5190},
      year         = {2006},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {Possible ways for manipulating carbon nanotubes (CNTs) with
                      cyclic supermolecules are studied using density functional
                      theory. Electronic structure calculations with structure
                      optimizations have been performed for the (4,4) and (8,0)
                      single-walled carbon nanotubes (SWNTs) complexed with crown
                      ethers as well as for the (4,0) SWNT with beta-cyclodextrin.
                      A slight polarization of charge in both the nanotube and the
                      supermolecule is observed upon rotaxane complexation, but
                      the interaction is mainly repulsive, and the systems stay
                      2.8-3.5 A apart. The supermolecule does not affect the
                      electronic band structure of the nanotube significantly
                      within such a configuration. The situation differs
                      noticeably for chemically cross-linked SWNTs and crown
                      ethers, where a peak arises at the Fermi energy in the
                      density of states. As a result, the band gap of
                      semiconducting CNT(8,0) (0.5 eV) vanishes, and a new
                      conduction channel opens for the metallic CNT(4,4).},
      keywords     = {J (WoSType)},
      cin          = {IFF-TH-I},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB30},
      pnm          = {Kondensierte Materie},
      pid          = {G:(DE-Juel1)FUEK414},
      shelfmark    = {Chemistry, Physical},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:16539446},
      UT           = {WOS:000236294300007},
      doi          = {10.1021/jp054896b},
      url          = {https://juser.fz-juelich.de/record/53353},
}