Datos de Investigación (Química Física)
URI permanente para esta colecciónhttps://hdl.handle.net/11441/169994
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Dataset Dataset for the preparation of the manuscript 'How complex–surface interactions modulate the spin transition of Fe(II) SCO complexes supported on metallic surfaces?'(2025-09-09) Sánchez de Armas, María Rocío; Jaber El Lala, Iman; Jiménez Calzado, Carmen; Química Física; Sánchez de Armas, María Rocío; 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 EléctricasThis dataset supports the theoretical study of the deposition of a prototypical spin-crossover [Fe(phen)2(NCS)2] complex on Au(111), Cu(111) and Ag(111) surfaces with the aim of understanding how different metallic surfaces affect the spin state switching. Our results show that adsorption is metal- and spin-dependent, with different preferred adsorption sites for the different surfaces and spin states. For the three considered surfaces adsorption energies are larger in the LS state than in the HS one, which increases the transition enthalpy by 58.7 kJ mol−1 for Cu(111), 14.6 kJ mol−1 for Au(111) and 9.6 kJ mol−1 for Ag(111) with respect to the free molecule. There is a clear correlation between this effect and the extent of the complex–surface interaction, which can be established from adsorption energies, surface–complex distances and charge density difference plots as: Cu(111) > Au(111) > Ag(111). Therefore, a stronger interaction with the surface produces a larger energy difference between two spin states, making the spin transition less probable to occur. Finally, our calculations show that it would be possible to probe the spin-state of the deposited molecules from the STM images, in line with the recent experimental results. The dataset contains key input and output files for VASP calculations, including optimized geometries of the different studied structures.Dataset Dataset for the preparation of the manuscript 'Spin-crossover Fe(II) complexes on a surface: a mixture of low-spin and high-spin molecules at low temperature from quantum-chemistry calculations'(2025-09-08) Sánchez de Armas, María Rocío; Jiménez Calzado, Carmen; Química Física; Sánchez de Armas, María Rocío; 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 EléctricasThis dataset supports the theoretical study of the deposition of a monolayer of an Fe(II) spin-crossover [Fe((3,5-(CH3)2Pz)3BH)2] complex on a Au(111) substrate, with different proportions of HS/LS molecules. Our results indicate that there exist both thermodynamic and kinetic factors favoring the presence of a mixed HS/LS state at low temperature. The pure LS phase and a mixed spin state with 1/3 of HS molecules are close in energy, and the transition from this mixed spin state to the pure LS is hindered by the highest activation barrier in the transition from the HS to LS phase. The presence of the surrounding molecules of the 2D superstructure facilitates the transition from the LS to HS state and the interaction between the molecular layer and the surface increases with the proportion of HS molecules, in line with the epitaxial growth of the monolayer and its similarities with the (01 ) plane of the HS bulk molecular crystal. The density of states resulting from the rPBE calculations is used to simulate STM images. An excellent agreement is found between the simulated STM images for the mixed state with 1/3 of HS molecules and the images acquired at a constant height for a submonolayer of this Fe(II) complex on Au(111).Dataset 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 EléctricasThis 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.Dataset 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 EléctricasThis 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.Dataset 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 EléctricasThis 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.Dataset 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 EléctricasThis 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.Dataset 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 EléctricasThis 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.Dataset 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 EléctricasThis 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.