%0 Electronic Article
%A Ventura-Macias, Emiliano
%A Martinez-Castro, Jose
%A Haas, Guillermo
%A Trujillo-Mulero, Jara
%A Pou, Pablo
%A Esat, Taner
%A Ternes, Markus
%A Temirov, Ruslan
%A Tautz, Frank Stefan
%A Pérez, Rubén
%T Bond-resolved STM with density-based methods
%I arXiv
%M FZJ-2025-04169
%D 2025
%X 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.
%K Materials Science (cond-mat.mtrl-sci) (Other)
%K Instrumentation and Detectors (physics.ins-det) (Other)
%K FOS: Physical sciences (Other)
%F PUB:(DE-HGF)25
%9 Preprint
%R 10.48550/arXiv.2510.11929
%U https://juser.fz-juelich.de/record/1047237