Accurate simulations of atomic diffractive scattering from KCl(0 0 1) under fast grazing incidence conditions

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dc.contributor.authorCueto, Marcos del
dc.contributor.authorMuzas, Alberto
dc.contributor.authorMartín, Fernando
dc.contributor.authorDíaz Blanco, Cristina
dc.date.accessioned2023-12-11T10:48:07Z
dc.date.available2023-12-11T10:48:07Z
dc.date.issued2020
dc.description.abstractMotivated by recent experimental and theoretical results, we have studied the diffraction of atoms (D, 3He, 4He) from KCl(001). To perform this study, we have computed continuos potential energy surfaces (PESs) using density functional theory to obtain total interaction energies, with and without taking into account van der Waals forces, and the corrugation reduction procedure. Subsequently, we have performed quantum dynamics simulations using the multi-configuration time-dependent Hartree method. Our simulated spectra compare rather well with those recorded experimentally, specially well for 3He. The agreement is, in general, better for incidence along the [100] direction. In the case of He projectiles, the inclusion of vdW forces does not systematically improve agreement with the experiment. Finally, in agreement with similar calculations for other systems, we have found that the diffraction spectra are quite sensitive to the subtle characteristics of PES, whereas phonons and electronic excitations seem to play a minor role.
dc.description.departmentDepto. de Química Física
dc.description.facultyFac. de Ciencias Químicas
dc.description.refereedTRUE
dc.description.sponsorshipMinisterio de Economía y Competitividad (España)
dc.description.statuspub
dc.identifier.citationDel Cueto, M., et al. «Accurate Simulations of Atomic Diffractive Scattering from KCl(0 0 1) under Fast Grazing Incidence Conditions». Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, vol. 476, agosto de 2020, pp. 1-9. https://doi.org/10.1016/j.nimb.2020.04.037.
dc.identifier.doi10.1016/j.nimb.2020.04.037
dc.identifier.issn0168-583X
dc.identifier.officialurlhttps://doi.org/10.1016/j.nimb.2020.04.037
dc.identifier.urihttps://hdl.handle.net/20.500.14352/91120
dc.journal.titleNuclear Instruments and Methods in Physics Research B
dc.language.isoeng
dc.page.final9
dc.page.initial1
dc.publisherElsevier
dc.relation.projectIDFIS2016- 77889-R.
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internationalen
dc.rights.accessRightsopen access
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject.cdu544
dc.subject.keywordGrazing incidence
dc.subject.keywordAtomic diffractive scattering
dc.subject.keywordQuantum dynamics
dc.subject.ucmQuímica física (Química)
dc.subject.unesco2307 Química Física
dc.titleAccurate simulations of atomic diffractive scattering from KCl(0 0 1) under fast grazing incidence conditions
dc.typejournal article
dc.type.hasVersionAM
dc.volume.number476
dspace.entity.typePublication
relation.isAuthorOfPublication340a9e67-3487-41f5-a6e1-fbd2be739b26
relation.isAuthorOfPublication.latestForDiscovery340a9e67-3487-41f5-a6e1-fbd2be739b26
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