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| 001 | 1047237 | ||
| 005 | 20251016083154.0 | ||
| 024 | 7 | _ | |a 10.48550/arXiv.2510.11929 |2 doi |
| 037 | _ | _ | |a FZJ-2025-04169 |
| 100 | 1 | _ | |a Ventura-Macias, Emiliano |0 P:(DE-HGF)0 |b 0 |e First author |
| 245 | _ | _ | |a Bond-resolved STM with density-based methods |
| 260 | _ | _ | |c 2025 |
| 336 | 7 | _ | |a Preprint |b preprint |m preprint |0 PUB:(DE-HGF)25 |s 1760595684_1846 |2 PUB:(DE-HGF) |
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| 336 | 7 | _ | |a Electronic Article |0 28 |2 EndNote |
| 336 | 7 | _ | |a preprint |2 DRIVER |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a Output Types/Working Paper |2 DataCite |
| 520 | _ | _ | |a 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. |
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| 588 | _ | _ | |a Dataset connected to DataCite |
| 700 | 1 | _ | |a Martinez-Castro, Jose |0 P:(DE-HGF)0 |b 1 |
| 700 | 1 | _ | |a Haas, Guillermo |0 P:(DE-HGF)0 |b 2 |
| 700 | 1 | _ | |a Trujillo-Mulero, Jara |0 P:(DE-HGF)0 |b 3 |
| 700 | 1 | _ | |a Pou, Pablo |0 P:(DE-HGF)0 |b 4 |
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| 700 | 1 | _ | |a Tautz, Frank Stefan |0 P:(DE-Juel1)128791 |b 8 |u fzj |
| 700 | 1 | _ | |a Pérez, Rubén |0 P:(DE-HGF)0 |b 9 |e Corresponding author |
| 773 | _ | _ | |a 10.48550/arXiv.2510.11929 |
| 856 | 4 | _ | |u https://www.arxiv.org/abs/2510.11929 |
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| 980 | _ | _ | |a preprint |
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