Dataset for the preparation of the manuscript “Computational demonstration of isomer- and spin-state-dependent charge transport in molecular junctions composed of charge-neutral iron(II) spin-crossover complexes”
This dataset supports the computational study performed on two novel Fe(II) spin-crossover complexes serving as active elements in gold-based molecular break junctions. Density Functional Theory (DFT) and Wave Function (WFT)-based methods have been employed to determine the electronic structure and...
| 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:11441/177908 |
| Acceso en línea: | https://hdl.handle.net/11441/177908 https://doi.org/10.12795/11441/177908 |
| Access Level: | acceso abierto |
| Palabra clave: | Spin crossover Fe(II) complexes magnetic properties transport properties molecular junction spin filter efficiency DFT-NEGF WFT ORCA Quantumwise ATK optimized structures |
| Sumario: | This dataset supports the computational study performed on two novel Fe(II) spin-crossover complexes serving as active elements in gold-based molecular break junctions. Density Functional Theory (DFT) and Wave Function (WFT)-based methods have been employed to determine the electronic structure and geometry of the complexes, either in the gas phase or as bridging elements in break junction-type molecular junctions. The spin-resolved transport properties were computed using the combination of the DFT with the Keldysh nonequilibrium Green’s function (NEGF) formalism, known as the DFT-NEGF methodology. The dataset contains key input and output files for ORCA and Quantumwise ATK calculations and the optimized geometries of the studied systems. |
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