Datos de Investigación (Química Física)

URI permanente para esta colecciónhttps://hdl.handle.net/11441/169994

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  • Miniatura
    Acceso AbiertoDataset
    Dataset for the preparation of the manuscript 'Thermally-induced covalent coupling of cobalt porphyrin molecules on Au(111)'
    (2025-08-28) Bouatou, M.; Montenegro-Pohlhammer, Nicolás; Sánchez de Armas, María Rocío; Barthel, C.; Jiménez Calzado, Carmen; Gruber, M.; Química Física; Sánchez de Armas, María Rocío; Ministerio de Ciencia, Innovación y Universidades (MICIU). España; Agencia Estatal de Investigación. España; European Union (UE); Deutsche Forschungsgemeinschaft / German Research Foundation (DFG); FQM399: Ciencia de Materiales Avanzados: Estructura Electrónica, Propiedades Magnéticas, Ópticas y Eléctricas
    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.
  • Miniatura
    Acceso AbiertoDataset
    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'
    (2025-08-28) Jaber El Lala, Iman; Sánchez de Armas, María Rocío; Jiménez Calzado, Carmen; Química Física; Sánchez de Armas, María Rocío; Ministerio de Ciencia, Innovación y Universidades (MICIU). España; Agencia Estatal de Investigación. España; European Union (UE); FQM399: Ciencia de Materiales Avanzados: Estructura Electrónica, Propiedades Magnéticas, Ópticas y Eléctricas
    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.
  • Miniatura
    Acceso AbiertoDataset
    Dataset relative to a theoretical study of the guest-dependent SCO properties of the Hofmann-like FeII SCO clathrates, with formula [Fe(L)[MII(CN)4]]], M=Pt, Pd and Ni
    (2025-07-30) Jiménez Calzado, Carmen; Arias Olivares, Nelson David; Sánchez de Armas, María Rocío; Química Física; Jiménez Calzado, Carmen; Ministerio de Ciencia, Innovación y Universidades (MICIU). España; Agencia Estatal de Investigación. España; European Union (UE); FQM399: Ciencia de Materiales Avanzados: Estructura Electrónica, Propiedades Magnéticas, Ópticas y Eléctricas
    This dataset supports the study of the guess-dependent properties of 3D Hofmann-type FeII spin-crossover (SCO) metal-organic frameworks. The dataset corresponds to the Supporting Information file, published with the ccorrespoinding article, that contains the optimized geometries of the MOFs, for the three magnetic states of the Fe centers, and the three different transition metal centers, Ni, Pd and Pt.
  • Miniatura
    Acceso AbiertoDataset
    Dataset relative to a theoretical study of the guest-dependent SCO properties of the Hofmann-like FeII SCO clathrates
    (2025-07-30) Jiménez Calzado, Carmen; Arias Olivares, Nelson David; Sánchez de Armas, María Rocío; Química Física; Jiménez Calzado, Carmen; Junta de Andalucía; European Union (UE); FQM399: Ciencia de Materiales Avanzados: Estructura Electrónica, Propiedades Magnéticas, Ópticas y Eléctricas
    This dataset supports the study of the guess-dependent properties of 3D Hofmann-type FeII spin-crossover (SCO) metal-organic frameworks. The dataset contains the optimized geometries of the MOFs, for the three magnetic states of the Fe centers.
  • Miniatura
    Acceso AbiertoDataset
    Dataset relative to a theoretical study of the potential as molecular quantum-dot cellular automata of a mixed-valence Ru2 complex deposited on a Au(111) surface
    (2025) Jiménez Calzado, Carmen; Montenegro-Pohlhammer, Nicolás; Palomino, Carlos M.; Química Física; Jiménez Calzado, Carmen; Ministerio de Ciencia, Innovación y Universidades (MICIU). España; Agencia Estatal de Investigación. España; European Union (UE); FQM399: Ciencia de Materiales Avanzados: Estructura Electrónica, Propiedades Magnéticas, Ópticas y Eléctricas
    This dataset supports the study of the potential of a mixed-valence Ru2 complex deposited on Au111 surface as a quantum-dot cellular automata. The dataset contains the optimized geometries of the deposited and isolated molecules, and the input files for CASSCF calculations with ORCA code.
  • Miniatura
    Acceso AbiertoDataset
    Dataset for the preparation of the manuscript 'Magnetic dimeric metal-porphyrin rings mechanically-bonded around carbon nanotubes: the role of nanotube defects modulating magnetic properties'
    (2025) Sánchez de Armas, María Rocío; Montenegro-Pohlhammer, Nicolás; Pérez, Emilio M.; Burzurí, Enrique; Jiménez Calzado, Carmen; Química Física; Sánchez de Armas, María Rocío; Ministerio de Ciencia, Innovación y Universidades (MICIU). España; Ministerio de Ciencia e Innovación (MICIN). España; Agencia Estatal de Investigación. España; European Union (UE); FQM399: Ciencia de Materiales Avanzados: Estructura Electrónica, Propiedades Magnéticas, Ópticas y Eléctricas
    This dataset supports the theoretical study of mechanically bonded magnetic Co2+ and Cu2+ dimeric metal–porphyrin rings around carbon nanotubes (mMINTs) employing periodic DFT calculations. Our work highlights the importance of incorporating defects into theoretical models to achieve more realistic representations of carbon nanotube derivatives. 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.