Dataset relative to a theoretical study of the deposition of strapped Ni(II)-porphyrin in metal surfaces
This dataset supports the study of the spin transition of Ni(II)-porphyrin complexes deposited on metal supports. The spin transition is accompanied by the coordination change of the metal center, a phenomenon denominated in coordination-induced spin-state switching (CISSS). The dataset contains the...
| Autores: | , , |
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| Tipo de recurso: | conjunto de datos |
| Fecha de publicación: | 2025 |
| País: | España |
| Institución: | Universidad de Sevilla (US) |
| Repositorio: | idUS. Depósito de Investigación de la Universidad de Sevilla |
| OAI Identifier: | oai:idus.us.es:11441/179149 |
| Acceso en línea: | https://hdl.handle.net/11441/179149 https://doi.org/10.12795/11441/179149 |
| Access Level: | acceso abierto |
| Palabra clave: | Ni(II)-porphyrin DFT calculations STM Coordination-induced spin transition Electric-field effects Transport measurements dI/dV spectra VASP calculations ORCA calculations ATK transport calculations |
| Sumario: | This dataset supports the study of the spin transition of Ni(II)-porphyrin complexes deposited on metal supports. The spin transition is accompanied by the coordination change of the metal center, a phenomenon denominated in coordination-induced spin-state switching (CISSS). The dataset contains the optimized geometries of the deposited molecule and junction, and key input data for VASP, ORCA and Quantum ATK packages. |
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