% 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{Willenbockel:280906,
      author       = {Willenbockel, M. and Lüftner, D. and Stadtmüller, B. and
                      Koller, G. and Kumpf, C. and Soubatch, S. and Puschnig, P.
                      and Ramsey, M. G. and Tautz, F. S.},
      title        = {{T}he interplay between interface structure, energy level
                      alignment and chemical bonding strength at organic–metal
                      interfaces},
      journal      = {Physical chemistry, chemical physics},
      volume       = {17},
      number       = {3},
      issn         = {1463-9084},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {FZJ-2016-00617},
      pages        = {1530 - 1548},
      year         = {2015},
      abstract     = {What do energy level alignments at metal–organic
                      interfaces reveal about the metal–molecule bonding
                      strength? Is it permissible to take vertical adsorption
                      heights as indicators of bonding strengths? In this paper we
                      analyse 3,4,9,10-perylene-tetracarboxylic acid dianhydride
                      (PTCDA) on the three canonical low index Ag surfaces to
                      provide exemplary answers to these questions. Specifically,
                      we employ angular resolved photoemission spectroscopy for a
                      systematic study of the energy level alignments of the two
                      uppermost frontier states in ordered monolayer phases of
                      PTCDA. Data are analysed using the orbital tomography
                      approach. This allows the unambiguous identification of the
                      orbital character of these states, and also the
                      discrimination between inequivalent species. Combining this
                      experimental information with DFT calculations and the
                      generic Newns–Anderson chemisorption model, we analyse the
                      alignments of highest occupied and lowest unoccupied
                      molecular orbitals (HOMO and LUMO) with respect to the
                      vacuum levels of bare and molecule-covered surfaces. This
                      reveals clear differences between the two frontier states.
                      In particular, on all surfaces the LUMO is subject to
                      considerable bond stabilization through the interaction
                      between the molecular π-electron system and the metal, as a
                      consequence of which it also becomes occupied. Moreover, we
                      observe a larger bond stabilization for the more open
                      surfaces. Most importantly, our analysis shows that both the
                      orbital binding energies of the LUMO and the overall
                      adsorption heights of the molecule are linked to the
                      strength of the chemical interaction between the molecular
                      π-electron system and the metal, in the sense that stronger
                      bonding leads to shorter adsorption heights and larger
                      orbital binding energies.},
      cin          = {PGI-3 / JARA-FIT},
      ddc          = {540},
      cid          = {I:(DE-Juel1)PGI-3-20110106 / $I:(DE-82)080009_20140620$},
      pnm          = {141 - Controlling Electron Charge-Based Phenomena
                      (POF3-141)},
      pid          = {G:(DE-HGF)POF3-141},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000346473600001},
      doi          = {10.1039/C4CP04595E},
      url          = {https://juser.fz-juelich.de/record/280906},
}