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@ARTICLE{VenturaMacias:1047237,
      author       = {Ventura-Macias, Emiliano and Martinez-Castro, Jose and
                      Haas, Guillermo and Trujillo-Mulero, Jara and Pou, Pablo and
                      Esat, Taner and Ternes, Markus and Temirov, Ruslan and
                      Tautz, Frank Stefan and Pérez, Rubén},
      title        = {{B}ond-resolved {STM} with density-based methods},
      publisher    = {arXiv},
      reportid     = {FZJ-2025-04169},
      year         = {2025},
      abstract     = {Bond-resolved STM (BRSTM) is a recent technique that
                      combines the advantages of scanning tunneling microscopy
                      (STM) with the outstanding intramolecular resolution
                      provided by non-contact atomic force microscopy (ncAFM)
                      using a CO-functionalized tips, offering unique insights
                      into molecular interactions at surfaces. In this work, we
                      present a novel and easily implementable approach for
                      simulating BRSTM images, which we have applied to reproduce
                      new experimental BRSTM data of
                      Perylene-3,4,9,10-tetracarboxylic dianhydride (PTCDA) on
                      Ag(111), obtained with unprecedented control of tip-sample
                      separation ( 10~pm). Our method integrates the
                      Full-Density-Based Model (FDBM) developed for
                      High-Resolution Atomic Force Microscopy (HRAFM) with Chen's
                      derivative approximation for tunneling channels, effectively
                      capturing the contributions of both and channels, while
                      accounting for the CO-tip deflection induced by probe-sample
                      interactions. This approach accurately reproduces the
                      experimental results for both PTCDA/Ag(111) and
                      1,5,9-trioxo-13-azatriangulene (TOAT)/Cu(111) systems,
                      including intricate tip-sample distance-dependent features.
                      Furthermore, we also demonstrate the important role of
                      substrate-induced effects, which can modify molecular
                      orbital occupation and the relaxation of the CO probe,
                      resulting in distinct BRSTM image characteristics.},
      keywords     = {Materials Science (cond-mat.mtrl-sci) (Other) /
                      Instrumentation and Detectors (physics.ins-det) (Other) /
                      FOS: Physical sciences (Other)},
      cin          = {PGI-3},
      cid          = {I:(DE-Juel1)PGI-3-20110106},
      pnm          = {5213 - Quantum Nanoscience (POF4-521)},
      pid          = {G:(DE-HGF)POF4-5213},
      typ          = {PUB:(DE-HGF)25},
      doi          = {10.48550/arXiv.2510.11929},
      url          = {https://juser.fz-juelich.de/record/1047237},
}