Dataset for the preparation of the manuscript 'Thermally-induced covalent coupling of cobalt porphyrin molecules on Au(111)'
This dataset supports the study of the thermally induced covalent coupling of cobalt porphyrin (CoP) molecules on an Au(111) surface using scanning tunnelling microscopy and first-principle calculations. While CoP molecules deposited at room temperature remain isolated due to electrostatic repulsion...
| Authors: | ; ; ; ; ; |
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| Format: | Dataset |
| Publication date: | 2025 |
| Country: | España |
| Institution: | Universidad de Sevilla (US) |
| Repository: | idUS. Depósito de Investigación de la Universidad de Sevilla |
| OAI Identifier: | oai:idus.us.es:11441/176437 |
| Online Access: | https://hdl.handle.net/11441/176437 https://doi.org/10.12795/11441/176437 |
| Access Level: | Open access |
| Keyword: | Co porphyrin adsorption Au(111) surface Covalent coupling STM DFT ORCA files VASP files OUTCAR CONTCAR INCAR Optimized structures |
| Summary: | This dataset supports the study of the thermally induced covalent coupling of cobalt porphyrin (CoP) molecules on an Au(111) surface using scanning tunnelling microscopy and first-principle calculations. While CoP molecules deposited at room temperature remain isolated due to electrostatic repulsion, annealing the substrate leads to their aggregation into chain-like structures with covalent bonding. Three distinct bonding motifs are identified, with calculations revealing weak magnetic coupling between the S=1/2 Co ions. This work evidences a straightforward method for synthesising multinuclear complexes with magnetically coupled spins on surfaces, offering potential applications in molecular spintronics. The dataset contains key input and output files for VASP and ORCA calculations, including optimized geometries of the different studied structures. |
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