Person:
Díaz Blanco, Cristina

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First Name
Cristina
Last Name
Díaz Blanco
URI
https://hdl.handle.net/20.500.14352/76092
Affiliation
Universidad Complutense de Madrid
Faculty / Institute
Ciencias Químicas
Department
Química Física
Area
Química Física
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2021 - 20243
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    Normal and off-normal incidence dissociative dynamics of O2(v,J) on ultrathin Cu films grown on Ru(0001)
    (Physical Chemistry Chemical Physics, 2021) Fallaque, Joel; Ramos, Maximiliano; Busnengo, Heriberto; Martín, Fernando; Díaz Blanco, Cristina
    The dissociative adsorption of molecular oxygen on metal surfaces has long been controversial, mostly due to the spin-triplet nature of its ground state, to possible non-adiabatic effects, such as an abrupt charge transfer from the metal to the molecule, or even to the role played by the surface electronic state. Here, we have studied the dissociative adsorption of O2 on CuML/Ru(0001) at normal and off-normal incidence, from thermal to super-thermal energies, using quasi-classical dynamics, in the framework of the generalized Langevin oscillator model, and density functional theory based on a multidimensional potential energy surface. Our simulations reveal a rather intriguing behavior of dissociative adsorption probabilities, which exhibit normal energy scaling at incidence energies below the reaction barriers and total energy scaling above, irrespective of the reaction channel, either direct dissociation, trapping dissociation, or molecular adsorption. We directly compare our results with existing scanning tunneling spectroscopy and microscopy measurements. From this comparison, we infer that the observed experimental behavior at thermal energies may be due to ligand and strain effects, as already found for super-thermal incidence energies
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    Theoretical study of structural and electronic properties of 2H-phase transiton metal dichalcogenides
    (Physical Review B, 2021) Pisarra, Michele; Díaz Blanco, Cristina; Martín, Fernando
    Computational physics and chemistry are called to play a very important role in the development of new technologies based on two-dimensional (2D) materials, reducing drastically the number of trial and error experiments needed to obtain meaningful advances in the field. Here, we present a thorough theoretical study of the structural and electronic properties of the single-layer, double-layer, and bulk transition metal dichalcogenides MoS2, MoSe2, MoTe2, WS2 , WSe2, and WTe2 in the 2H phase, for which only partial experimental information is available.We show that the properties of these systems depend strongly on the density functional theory approach used in the calculations and that inclusion of weak dispersion forces is mandatory for a correct reproduction of the existing experimental data. By using the most accurate functionals, we predict interlayer separations, direct and indirect band gaps, and spin-orbit splittings in those systems for which there is no experimental information available. We also discuss the variation of these properties with the specific chalcogen and transition metal atom
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    Semiquantum versus quantum methods for grazing-incidence fast-atom diffraction: Influence of the wave-packet size
    (Physical Review A, 2024) Muzas, Alberto S.; Frisco, Leandro; Bocan, Gisela A.; Díaz Blanco, Cristina; Gravielle, María Silvia
    To take full advantage of the capabilities of grazing-incidence fast-atom diffraction (GIFAD) as an experimental technique for analyzing surfaces and phenomena that occur on them, versatile theoretical tools are needed that accurately describe the experiments while allowing a simple but meaningful interpretation at a reasonable computational cost. During the last years, the semiquantum method named surface initial value representation (SIVR) has been postulated to fill this room. However, to date, SIVR has not yet been validated using full quantum calculations as a reference. Here, we have contrasted GIFAD simulations performed with the SIVR approach with those obtained with the full quantum method known as multiconfiguration time-dependent Hartree (MCTDH), taking into account the influence of the size of the initial wave packet. Our comparative study, using GIFAD for the He-LiF(001) system as a benchmark, shows a very good agreement, both qualitative and quantitative, between SIVR and MCTDH simulated diffraction spectra, under different incidence conditions. These findings support the use of SIVR as a versatile theoretical tool to extract as much accurate information as possible from GIFAD experiments.