Dresden 2026 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 3: Scanning probe techniques: Method development I

O 3.7: Vortrag

Montag, 9. März 2026, 12:00–12:15, HSZ/0204

Bond-resolved STM with density-based methods — Emiliano Ventura-Macias¹, Jose Martinez-Castro², Guillermo Haas^1,3, •Jara Trujillo-Mulero¹, Pablo Pou¹, Markus Ternes², Ruslan Temirov², Frank Stefan Tautz², and Rubén Pérez¹ — ¹Departamento de Física Teórica de la Materia Condensada and Instituto de Física de la Materia Condensada (IFIMAC), Universidad Autónoma de Madrid, E-28049 Madrid, Spain — ²Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich, 52425, Jülich, Germany — ³Grenoble INP-Phelma, 3 Parv. Louis Néel, 38000 Grenoble, France

Bond-resolved STM (BRSTM) combines scanning tunneling microscopy with the intramolecular resolution of CO-functionalized ncAFM. We introduce a simple, broadly applicable method for simulating BRSTM images and apply it to new measurements of PTCDA on Ag(111) acquired with unprecedented tip-sample control (~10 pm). Our approach integrates the Full-Density-Based Model (FDBM) for high-resolution AFM with Chen's derivative approximation, capturing both σ and π tunneling channels while accounting for CO-tip deflection. It accurately reproduces experimental images of PTCDA/Ag(111) and TOAT/Cu(111), including subtle distance-dependent features. We also show that substrate-induced changes in orbital occupation and CO relaxation significantly influence BRSTM contrast.

Keywords: Scanning Tunneling Microscopy (STM); Simulation methods; Molecular adsorption; High-resolution imaging; Tip–sample interactions