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@ARTICLE{Caciuc:14605,
      author       = {Caciuc, V. and Lennartz, M .C. and Atodiresei, N. and
                      Karthäuser, S. and Blügel, S.},
      title        = {{F}ine tuning of the electronic structure of n-conjugated
                      molecules for molecular electronics},
      journal      = {Nanotechnology},
      volume       = {22},
      issn         = {0957-4484},
      address      = {Bristol},
      publisher    = {IOP Publ.},
      reportid     = {PreJuSER-14605},
      pages        = {145701},
      year         = {2011},
      note         = {The computations were performed under the auspices of the
                      VSR at the computer JUROPA and the Gauss Centre for
                      Supercomputing at the high-performance computer JUGENE
                      operated by the Julich Supercomputer Centre at the
                      Forschungszentrum Julich. This work was financially
                      supported by the DFG (grant SPP1243). The authors thank P
                      Lazic for helpful discussions.},
      abstract     = {Molecular components with their inherent scalability are
                      expected to be promising supplements for nanoscale
                      electronic devices. Here we report on how to specifically
                      tune the electronic structure of chemisorbed molecules and
                      thus to gain control of molecular transport properties. The
                      electronic structure of our prototype π-conjugated
                      carboxylic acid anchored on the Cu(110) surface is modified
                      systematically by inserting nitrogen atoms in a six-membered
                      aromatic ring, a carboxylic functional group at the aromatic
                      ring or both. Depending on the specific nature of the
                      substituent, the relative position of the occupied or
                      unoccupied electronic states with respect to the Fermi level
                      can be specifically controlled and thus the transport
                      properties of the studied molecular systems are modified
                      intentionally, as proven by our scanning tunneling
                      spectroscopy measurements. On the basis of the insight
                      gained by our systematic experiment and first-principles
                      calculations we are also able to predict the specific
                      molecular character (σ or π) of the orbitals involved in
                      the transport process of a carboxylate-Cu(110) system,
                      depending on the functionalization pattern employed.},
      keywords     = {J (WoSType)},
      cin          = {PGI-1 / IAS-1 / PGI-7 / JARA-FIT / JARA-SIM},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406 /
                      I:(DE-Juel1)PGI-7-20110106 / $I:(DE-82)080009_20140620$ /
                      I:(DE-Juel1)VDB1045},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Nanoscience $\&$ Nanotechnology / Materials Science,
                      Multidisciplinary / Physics, Applied},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:21346307},
      UT           = {WOS:000287970000013},
      doi          = {10.1088/0957-4484/22/14/145701},
      url          = {https://juser.fz-juelich.de/record/14605},
}