Grazing incidence fast atom and molecule diffraction: theoretical challenges

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dc.contributor.authorDíaz Blanco, Cristina
dc.contributor.authorGravielle, María Silvia
dc.date.accessioned2024-01-09T14:55:07Z
dc.date.available2024-01-09T14:55:07Z
dc.date.issued2022
dc.description.abstractThis perspective article reviews the state-of-the-art of grazing incidence fast atom and molecule diffraction (GIFAD and GIFMD) simulations and addresses the main challenges that theorists, aiming to provide useful inputs in this topic, are facing. We first discuss briefly the methods used to build accurate potential energy surfaces describing the interaction between the projectile and the surface. Subsequently, we focus on the dynamics simulation methods for GIFAD, a phenomenon that has received a lot of experimental attention since 2007, when the first measurements were published. Following this experimental effort, theorists have developed and adapted a bunch of methods able to simulate, analyze and extract information from the experimental outputs. We review these methods, from the very simple ones based on classical dynamics to the full quantum ones, paying special attention to more versatile semiclassical approaches, which include quantum ingredients in the dynamics at a computational cost only slightly higher than that required in classical dynamics. Within the semiclassical framework it is possible, for example, to include in the dynamics the surface phonons and the projectile coherence, two factors that may have a relevant influence on the experimental measurements, at a reasonable computational cost. Finally, we address GIFMD, a phenomenon that has received much less attention and for which there is still a lot of room for research. We review the few examples of GIFMD available in the literature, and we discuss new phenomena associated with the molecular internal degrees of freedom, which may have some impact in other closely related fields, such as molecular reactivity on metal surfaces. Finally, we point out opened questions, raised from the comparisons between theoretical and experimental results, which claim for further experimental efforts.
dc.description.departmentDepto. de Química Física
dc.description.facultyFac. de Ciencias Químicas
dc.description.refereedTRUE
dc.description.sponsorshipMinisterio de Ciencia e Innovación (España)
dc.description.sponsorshipAgencia Nacional de Promoción de la Investigación, el Desarrollo Tecnológico y la Innovación (Argentina)
dc.description.sponsorshipConsejo Nacional de Investigaciones Científicas y Técnicas (Argentina)
dc.description.statuspub
dc.identifier.citationDíaz, Cristina, y María Silvia Gravielle. «Grazing Incidence Fast Atom and Molecule Diffraction: Theoretical Challenges». Physical Chemistry Chemical Physics, vol. 24, n.o 26, 2022, pp. 15628-56. https://doi.org/10.1039/D2CP01246D.
dc.identifier.doi10.1039/d2cp01246d
dc.identifier.essn1463-9084
dc.identifier.issn1463-9076
dc.identifier.officialurlhttps://doi.org/10.1039/d2cp01246d
dc.identifier.urihttps://hdl.handle.net/20.500.14352/92064
dc.issue.number26
dc.journal.titlePhysical Chemistry Chemical Physics
dc.language.isoeng
dc.page.final15656
dc.page.initial15628
dc.relation.projectIDPICT-2017-1201
dc.relation.projectIDPICT-2017-2945
dc.relation.projectIDPIP 2014-11220130100386CO
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.keywordDiffraction
dc.subject.keywordTheory
dc.subject.keywordAtoms
dc.subject.keywordMolecules
dc.subject.ucmQuímica física (Química)
dc.subject.unesco2307 Química Física
dc.titleGrazing incidence fast atom and molecule diffraction: theoretical challenges
dc.typejournal article
dc.type.hasVersionAM
dc.volume.number24
dspace.entity.typePublication
relation.isAuthorOfPublication340a9e67-3487-41f5-a6e1-fbd2be739b26
relation.isAuthorOfPublication.latestForDiscovery340a9e67-3487-41f5-a6e1-fbd2be739b26
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