% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Tsukamoto:21675,
      author       = {Tsukamoto, S. and Caciuc, V. and Atodiresei, N. and
                      Blügel, S.},
      title        = {{T}uning the electron transport of molecular junctions by
                      chemically functionalizing anchoring groups:
                      {F}irst-principles study},
      journal      = {Physical review / B},
      volume       = {85},
      number       = {24},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-21675},
      pages        = {245435},
      year         = {2012},
      note         = {The authors acknowledge the help of T. Ono from Osaka
                      University for providing the electronic structure
                      calculation code and for fruitful discussion. This work is
                      supported in part by the Strategic German-Japanese
                      Cooperative Program of Deutsche Forschungsgemeinschaft (DFG)
                      and Japan Science and Technology Agency (JST), and by DFG
                      Priority Program SPP1243. A part of the computations
                      presented in this paper were carried out using the
                      supercomputer JUGENE at Julich Supercomputing Centre,
                      Forschungszentrum Julich.},
      abstract     = {In this first-principles study, we present
                      density-functional calculations of the electronic structures
                      and electron transport properties of organic molecular
                      junctions with several anchoring groups containing atoms
                      with different electronegativities, i.e., benzenediboronate
                      (BDB), benzenedicarboxylate (BDC), and dinitrobenzene (DNB)
                      molecular junctions sandwiched between two Cu(110)
                      electrodes. The electronic-structure calculations exhibit a
                      significant difference in the density of states not only at
                      the anchoring groups but also at the aromatic rings of the
                      molecular junctions, suggesting that the electron transport
                      is specific for each system. Our transport calculations show
                      that the BDB and DNB molecular junctions have finite
                      electron transmissions at the zero-bias limit while the BDC
                      molecular junction has a negligible electron transmission.
                      Moreover, for the BDB and DNB systems, the electron
                      transmission channels around the Fermi energy reveal
                      fingerprint features, which provide specific functionalities
                      for the molecular junctions. Therefore, our theoretical
                      results demonstrate the possibility to precisely tune the
                      electron transport properties of molecular junctions by
                      engineering the anchoring groups at the single-atom level.},
      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:000305538300010},
      doi          = {10.1103/PhysRevB.85.245435},
      url          = {https://juser.fz-juelich.de/record/21675},
}