Bond-resolved STM with density-based methods
Fuente:
arXiv
Gespeichert in:
| Hauptverfasser: | , , , , , , , , , |
|---|---|
| Format: | Preprint |
| Veröffentlicht: |
2025
|
| Schlagworte: | |
| Online-Zugang: | |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| _version_ | 1866917011238420480 |
|---|---|
| author | Ventura-Macias, Emiliano Martinez-Castro, Jose Haas, Guillermo Trujillo-Mulero, Jara Pou, Pablo Esat, Taner Ternes, Markus Temirov, Ruslan Tautz, F. Stefan Perez, Ruben |
| author_facet | Ventura-Macias, Emiliano Martinez-Castro, Jose Haas, Guillermo Trujillo-Mulero, Jara Pou, Pablo Esat, Taner Ternes, Markus Temirov, Ruslan Tautz, F. Stefan Perez, Ruben |
| contents | 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 ($\sim$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 $σ$ and $π$ 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_11929 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Bond-resolved STM with density-based methods Ventura-Macias, Emiliano Martinez-Castro, Jose Haas, Guillermo Trujillo-Mulero, Jara Pou, Pablo Esat, Taner Ternes, Markus Temirov, Ruslan Tautz, F. Stefan Perez, Ruben Materials Science Instrumentation and Detectors 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 ($\sim$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 $σ$ and $π$ 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. |
| title | Bond-resolved STM with density-based methods |
| topic | Materials Science Instrumentation and Detectors |
| url | https://arxiv.org/abs/2510.11929 |