Výsledky vyhledávání - "R. Díez Muiño"

How Adsorbed Oxygen Atoms Inhibit Hydrogen Dissociation on Tungsten Surfaces

Autor: A. Rodríguez-Fernández, L. Bonnet, P. Larrégaray, R. Díez Muiño

Publikováno v: The Journal of Physical Chemistry Letters. 14:1246-1252

Hydrogen molecules dissociate on clean W(110) surfaces. This reaction is progressively inhibited as the tungsten surface is precovered with oxygen. We use density functional theory and ab initio molecular dynamics to rationalize, at the atomic scale,

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c90009e63e0b371860799e4d80417839
https://doi.org/10.1021/acs.jpclett.2c03684

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Scattering effects from neighboring atoms in core-level WSe2 photoemission

Autor: M. J. Ambrosio, E. Plésiat, P. Decleva, P. M. Echenique, R. Díez Muiño, F. Martín

Publikováno v: Repositorio Institucional del Instituto Madrileño de Estudios Avanzados en Nanociencia
instname
Digital.CSIC. Repositorio Institucional del CSIC

Methods of attosecond science originally developed to investigate systems in the gas phase are currently being adapted to obtain temporal information on the electron dynamics that takes place in condensed-matter systems. In particular, streaking meas

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::390bd0ef9fe3ac9b2665e4637fae74a1
http://hdl.handle.net/20.500.12614/2824

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When classical trajectories get to quantum accuracy: The scattering of H2 on Pd(111)

Autor: C. Crespos, R. Díez Muiño, Laurent Bonnet, Pascal Larrégaray, Alberto Rodríguez-Fernández

Publikováno v: Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, American Chemical Society, 2019, 10 (24), pp.7629-7635. ⟨10.1021/acs.jpclett.9b02742⟩
Digital.CSIC. Repositorio Institucional del CSIC
instname

When elementary reactive processes occur at such low energies that only a few states of reactants and/or products are available, quantum effects strongly manifest and the standard description of the dynamics within the classical framework fails. We s

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5bd04bba925b58367df40bbf8d3d289d
http://hdl.handle.net/10261/209644

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When Classical Trajectories Get to Quantum Accuracy: The Scattering of H

Autor: A, Rodríguez-Fernández, L, Bonnet, C, Crespos, P, Larrégaray, R, Díez Muiño

Publikováno v: The journal of physical chemistry letters. 10(24)

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::30c8a057cbd0eced02e59dcb67c36bbd
https://pubmed.ncbi.nlm.nih.gov/31774684

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Nanomechanics of a Hydrogen Molecule Suspended between Two Equally Charged Tips

Autor: R. Díez Muiño, W. Schattke, Thomas Frederiksen, M. A. Van Hove

Publikováno v: Digital.CSIC. Repositorio Institucional del CSIC
instname

The geometric configuration and energy of a hydrogen molecule centered between two point-shaped tips of equal charge are calculated with the variational quantum Monte Carlo (QMC) method without the restriction of the Born-Oppenheimer (BO) approximati

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e7dc83bce4edcf11531e926094c66a62
http://arxiv.org/abs/1910.11619

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Isotope Effects in Eley–Rideal and Hot-Atom Abstraction Dynamics of Hydrogen from Tungsten (100) and (110) Surfaces

Autor: C. Crespos, Pascal Larrégaray, R. Díez Muiño, M. A. Nosir, Rémi Pétuya

Publikováno v: Digital.CSIC. Repositorio Institucional del CSIC
instname

The influence of isotopic substitutions on the recombination dynamics of molecular hydrogen under normal incidence scattering of hydrogen isotopes on H(D,T)-precovered W(100) and W(110) surfaces is investigated. Quasiclassical trajectory simulations

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cf4ccf23c7360e1497f55cabd739ddd4
https://doi.org/10.1021/acs.jpcc.5b03693

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Dissociative adsorption dynamics of nitrogen on a Fe(111) surface

Autor: M. A. Nosir, R. Díez Muiño, G. A. Bocan, L. Martin-Gondre

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19, pp.24626-24635. ⟨10.1039/C7CP03701E⟩
Digital.CSIC. Repositorio Institucional del CSIC
instname

We study the dissociative adsorption dynamics of N2 on clean bcc Fe(111) surfaces. We base our theoretical analysis on a multidimensional potential energy surface built from density functional theory. The dissociative sticking probability is computed

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3c6f9f643fa9133603d1b8ab9b73d09e
https://pubmed.ncbi.nlm.nih.gov/28856369

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Adsorption dynamics of molecular nitrogen at an Fe(111) surface

Autor: M. A. Nosir, G. A. Bocan, R. Díez Muiño, L. Martin-Gondre

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19, pp.7370-7379. ⟨10.1039/c6cp07174k⟩
Digital.CSIC. Repositorio Institucional del CSIC
instname

We present an extensive theoretical study of N adsorption mechanisms on an Fe(111) surface. We combine the static analysis of a six-dimensional potential energy surface (6D-PES), based on ab initio density functional theory (DFT) calculations for the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e58c00c67c74740528c41bc412f511c2
https://pubmed.ncbi.nlm.nih.gov/28243637

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Ground- and excited-state scattering potentials for the stopping of protons in an electron gas

Autor: Gregor Schiwietz, Natalia E. Koval, Néstor R. Arista, Pedro Luis Grande, Andrei G. Borisov, R. C. Fadanelli, R. Díez Muiño, F. Matias

Publikováno v: Digital.CSIC. Repositorio Institucional del CSIC
instname
Repositório Institucional da UFRGS
Universidade Federal do Rio Grande do Sul (UFRGS)
instacron:UFRGS
Journal of Physics B: Atomic, Molecular and Optical Physics
Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 2017, 50 (18), pp.185201. ⟨10.1088/1361-6455/aa843d⟩

The self-consistent electron-ion potential V(r) is calculated for H ions in an electron gas system as a function of the projectile energy to model the electronic stopping power for conduction-band electrons. The results show different self-consistent

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6f4e526d1bd1082fd996f40fd82b23c5
http://hdl.handle.net/10261/176727

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