Dataset for the preparation of the manuscript 'Dinuclear Fe(II) Spin-Crossover Complex Deposited on the Au(111) Surface: Exploration Based on Quantum-Chemistry Calculations'
This dataset supports the the first computational study dealing with the interaction of a dinuclear Fe(II) spin-crossover complex with a metal surface. Density functional theory-based calculations have been employed to determine the electronic structure and geometry of the deposited molecules and th...
| 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:11441/176426 |
| Acceso en línea: | https://hdl.handle.net/11441/176426 https://doi.org/10.12795/11441/176426 |
| Access Level: | acceso abierto |
| Palabra clave: | Spin crossover Dinuclear Fe(II) complexes Adsorption Au(111) surface Magnetic properties DFT VASP files OUTCAR CONTCAR INCAR Optimized structures |
| Sumario: | This dataset supports the the first computational study dealing with the interaction of a dinuclear Fe(II) spin-crossover complex with a metal surface. Density functional theory-based calculations have been employed to determine the electronic structure and geometry of the deposited molecules and the persistence of the spin transition. The dataset contains key input and output files for VASP calculations, including optimized geometries of the different studied structures as well as Supporting Information file containing additional figures and tables. |
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