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@ARTICLE{Ebeling:840340,
      author       = {Ebeling, R. and Tsukamoto, S. and Dirksen, E. and Caciuc,
                      V. and Müller, T. J. J. and Atodiresei, N. and Karthäuser,
                      S.},
      title        = {{I}maging {I}ndividual {M}olecular-{L}ike {O}rbitals of a
                      {N}on-{P}lanar {N}aphthalene {D}iimide on {P}t(111): {A}
                      {C}ombined {STM} and {DFT} {S}tudy},
      journal      = {The journal of physical chemistry / C},
      volume       = {121},
      number       = {48},
      issn         = {1932-7455},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2017-07882},
      pages        = {26916–26924},
      year         = {2017},
      abstract     = {Functionalized naphthalene diimides (NDIs) are attractive
                      candidates as small molecule acceptors for various molecular
                      electronic applications due to their reversible two-step
                      one-electron reductions at relatively low potentials. Here,
                      we utilize low-temperature scanning tunneling microscopy
                      (STM) to study the spatial extent and the electronic
                      structure of 2,7-dibenzyl 1,4,5,8-naphthalenetetracarboxylic
                      diimide (BNTCDI) adsorbed on the Pt(111) surface. We
                      succeeded to map in real space the electronic structure of
                      this three-dimensional (3D) molecule with orbital
                      resolution, and thus were able to image an in-plane π-nodal
                      plane located at the benzyl side arms. Furthermore, on the
                      basis of the comparison of voltage dependent STM images and
                      ab initio density functional theory simulations, we are able
                      to explain the STM features of BNTCDI in terms of a
                      convolution between its 3D shape and electronic structure.
                      Importantly, for this weakly coupled molecule on the Pt(111)
                      substrate, the intramolecular N···H–C hydrogen bonds
                      (i) stabilize the protruding π-systems of the benzyl groups
                      perpendicular to the flat NDI core and (ii) open an
                      effective transport path around Fermi energy.},
      cin          = {PGI-7 / IAS-1 / PGI-1 / JARA-FIT / JARA-HPC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)PGI-7-20110106 / I:(DE-Juel1)IAS-1-20090406 /
                      I:(DE-Juel1)PGI-1-20110106 / $I:(DE-82)080009_20140620$ /
                      $I:(DE-82)080012_20140620$},
      pnm          = {143 - Controlling Configuration-Based Phenomena (POF3-143)},
      pid          = {G:(DE-HGF)POF3-143},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000417671500037},
      doi          = {10.1021/acs.jpcc.7b09911},
      url          = {https://juser.fz-juelich.de/record/840340},
}