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dc.contributor.author
Díaz, Cristina
dc.contributor.author
Gravielle, Maria Silvia
dc.date.available
2023-11-02T11:24:10Z
dc.date.issued
2022-06
dc.identifier.citation
Díaz, Cristina; Gravielle, Maria Silvia; Grazing incidence fast atom and molecule diffraction: Theoretical challenges; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 24; 6-2022; 15628-15656
dc.identifier.issn
1463-9076
dc.identifier.uri
http://hdl.handle.net/11336/216823
dc.description.abstract
This 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.format
application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
SURFACE
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DIFFRACTION
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ATOM
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MOLECULE
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Física Atómica, Molecular y Química
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Grazing incidence fast atom and molecule diffraction: Theoretical challenges
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-11-01T11:15:45Z
dc.journal.volume
24
dc.journal.pagination
15628-15656
dc.journal.pais
Reino Unido
dc.journal.ciudad
Cambridge
dc.description.fil
Fil: Díaz, Cristina. Universidad Complutense de Madrid. Facultad de Ciencias Químicas; España
dc.description.fil
Fil: Gravielle, Maria Silvia. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Astronomía y Física del Espacio. - Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Astronomía y Física del Espacio; Argentina
dc.journal.title
Physical Chemistry Chemical Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1039/d2cp01246d
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