Dataset for the preparation of the manuscript “Voltage-induced modulation of the magnetic exchange in binuclear Fe(III) complex deposited on Au(111) surface”
This dataset supports the computational study devoted to the deposition of a magnetically coupled binuclear Fe(III) complex on a metallic surface and its interaction with the tip of a STM. Density Functional Theory (DFT) and Wave Function (WFT)-based methods have been employed to determine the elect...
| 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:11441/177912 |
| Acceso en línea: | https://hdl.handle.net/11441/177912 https://doi.org/10.12795/11441/177912 |
| Access Level: | acceso abierto |
| Palabra clave: | Fe(III) complexes magnetic properties magnetic exchange gold surface STM DFT-NEGF WFT ORCA Quantumwise ATK optimized structures |
| Sumario: | This dataset supports the computational study devoted to the deposition of a magnetically coupled binuclear Fe(III) complex on a metallic surface and its interaction with the tip of a STM. Density Functional Theory (DFT) and Wave Function (WFT)-based methods have been employed to determine the electronic structure, geometry, and magnetic coupling constant J of the complex in the gas phase and once deposited over the Au(111) surface. The effects of the electric field on the magnetic coupling were probe 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 as well as the optimized geometries of the studied systems. |
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