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@ARTICLE{Jakob:819327,
      author       = {Jakob, P. and Zaitsev, N. L. and Namgalies, A. and Tonner,
                      R. and Nechaev, I. A. and Tautz, F. S. and Höfer, U. and
                      Sánchez-Portal, D.},
      title        = {{A}dsorption geometry and interface states: {R}elaxed and
                      compressed phases of {NTCDA}/{A}g(111)},
      journal      = {Physical review / B},
      volume       = {94},
      number       = {12},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2016-05026},
      pages        = {125436},
      year         = {2016},
      abstract     = {The theoretical modeling of metal-organic interfaces
                      represents a formidable challenge, especially considering
                      the delicate balance of various interaction mechanisms and
                      the large size of the involved molecular species. In the
                      present study, the energies of interface states, which are
                      known to display a high sensitivity to the adsorption
                      geometry and electronic structure of the deposited molecular
                      species, have been used to test the suitability and
                      reliability of current theoretical approaches. Two
                      well-ordered overlayer structures (relaxed and compressed
                      monolayers) of 1,4,5,8-naphthalene-tetracarboxylic acid
                      dianhydride (NTCDA) on Ag(111) have been investigated using
                      two-photon photoemission to derive precise interface-state
                      energies for these closely related systems. The experimental
                      values are reproduced by our density-functional theory (DFT)
                      calculations with two approaches to treat dispersion
                      interactions (semi-empirical correction DFT-D3 and
                      parametrized functional optB88) and basis set approaches
                      (localized numerical atomic orbitals, plane waves) with
                      remarkable accuracy. Our results underline the
                      trustworthiness and some of the limitations of current
                      DFT-based methods regarding the description of geometric and
                      electronic properties of metal-organic interfaces.},
      cin          = {PGI-3},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-3-20110106},
      pnm          = {142 - Controlling Spin-Based Phenomena (POF3-142)},
      pid          = {G:(DE-HGF)POF3-142},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000384070000008},
      doi          = {10.1103/PhysRevB.94.125436},
      url          = {https://juser.fz-juelich.de/record/819327},
}