Diffraction of H from LiF(001): From slow normal incidence to fast grazing incidence

Describing diffraction of atomic and molecular projectiles at fast grazing incidence presents a real challenge for quantum theoretical simulations due to the high incidence energy (100 eV–1 keV) used in experiments. This is one of the main reasons why most theoretical simulations performed to date a...

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Detalhes bibliográficos
Autores: Sánchez Muzas, Alberto Pablo, Gatti, F., Martín García, Fernando, Díaz Oliva, Cristina
Tipo de documento: artigo
Data de publicação:2016
País:España
Recursos:Universidad Autónoma de Madrid
Repositório:Biblos-e Archivo. Repositorio Institucional de la UAM
Idioma:inglês
OAI Identifier:oai:repositorio.uam.es:10486/714246
Acesso em linha:http://hdl.handle.net/10486/714246
https://dx.doi.org/10.1016/j.nimb.2016.04.031
Access Level:Acceso aberto
Palavra-chave:Diffractive scattering
Grazing incidence
Quantum dynamics
Química
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spelling Diffraction of H from LiF(001): From slow normal incidence to fast grazing incidenceSánchez Muzas, Alberto PabloGatti, F.Martín García, FernandoDíaz Oliva, CristinaDiffractive scatteringGrazing incidenceQuantum dynamicsQuímicaDescribing diffraction of atomic and molecular projectiles at fast grazing incidence presents a real challenge for quantum theoretical simulations due to the high incidence energy (100 eV–1 keV) used in experiments. This is one of the main reasons why most theoretical simulations performed to date are based on reduced dimensional models. Here we analyze two alternatives to reduce the computational effort, while preserving the real dimensionality of the system. First, we show that grazing incidence conditions are already fulfilled for incidence angles ⩽5°, i.e., incidence angles higher than those typically used in experiments. Thus, accurate comparisons with experiment can be performed considering diffraction at grazing incidence, but with smaller total incidence energies, whilst keeping the same experimental normal energy in the calculations. Second, we show that diffraction probabilities obtained at fast grazing incidence are fairly well reproduced by simulations performed at slow normal incidence. This latter approach would allow one to simulate several experimental spectra, measured at the same normal incidence energy for several incidence crystallographic directions, with only one calculation. This approach requires to keep the full dimensionality of the systemWe thank BSC-RES and CCC-UAM for allocation of computer time. Work partially supported by the MICINN Projects No FIS2013-42002-R and CTQ2013-50150-EXP, and the CAM project No S2013/MIT-2850 C. D´ıaz acknowledges the Ramón y Cajal program, and A. S. Muzas the FPI program of the MICINN.ElsevierDepartamento de QuímicaFacultad de Ciencias20162016-08-16research articlehttp://purl.org/coar/resource_type/c_2df8fbb1AMhttp://purl.org/coar/version/c_ab4af688f83e57aainfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10486/714246https://dx.doi.org/10.1016/j.nimb.2016.04.031reponame:Biblos-e Archivo. Repositorio Institucional de la UAMinstname:Universidad Autónoma de MadridInglésengopen accesshttp://purl.org/coar/access_right/c_abf2Attribution-NonCommercial-NoDerivatives 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessoai:repositorio.uam.es:10486/7142462026-06-23T12:46:27Z
dc.title.none.fl_str_mv Diffraction of H from LiF(001): From slow normal incidence to fast grazing incidence
title Diffraction of H from LiF(001): From slow normal incidence to fast grazing incidence
spellingShingle Diffraction of H from LiF(001): From slow normal incidence to fast grazing incidence
Sánchez Muzas, Alberto Pablo
Diffractive scattering
Grazing incidence
Quantum dynamics
Química
title_short Diffraction of H from LiF(001): From slow normal incidence to fast grazing incidence
title_full Diffraction of H from LiF(001): From slow normal incidence to fast grazing incidence
title_fullStr Diffraction of H from LiF(001): From slow normal incidence to fast grazing incidence
title_full_unstemmed Diffraction of H from LiF(001): From slow normal incidence to fast grazing incidence
title_sort Diffraction of H from LiF(001): From slow normal incidence to fast grazing incidence
dc.creator.none.fl_str_mv Sánchez Muzas, Alberto Pablo
Gatti, F.
Martín García, Fernando
Díaz Oliva, Cristina
author Sánchez Muzas, Alberto Pablo
author_facet Sánchez Muzas, Alberto Pablo
Gatti, F.
Martín García, Fernando
Díaz Oliva, Cristina
author_role author
author2 Gatti, F.
Martín García, Fernando
Díaz Oliva, Cristina
author2_role author
author
author
dc.contributor.none.fl_str_mv Departamento de Química
Facultad de Ciencias
dc.subject.none.fl_str_mv Diffractive scattering
Grazing incidence
Quantum dynamics
Química
topic Diffractive scattering
Grazing incidence
Quantum dynamics
Química
description Describing diffraction of atomic and molecular projectiles at fast grazing incidence presents a real challenge for quantum theoretical simulations due to the high incidence energy (100 eV–1 keV) used in experiments. This is one of the main reasons why most theoretical simulations performed to date are based on reduced dimensional models. Here we analyze two alternatives to reduce the computational effort, while preserving the real dimensionality of the system. First, we show that grazing incidence conditions are already fulfilled for incidence angles ⩽5°, i.e., incidence angles higher than those typically used in experiments. Thus, accurate comparisons with experiment can be performed considering diffraction at grazing incidence, but with smaller total incidence energies, whilst keeping the same experimental normal energy in the calculations. Second, we show that diffraction probabilities obtained at fast grazing incidence are fairly well reproduced by simulations performed at slow normal incidence. This latter approach would allow one to simulate several experimental spectra, measured at the same normal incidence energy for several incidence crystallographic directions, with only one calculation. This approach requires to keep the full dimensionality of the system
publishDate 2016
dc.date.none.fl_str_mv 2016
2016-08-16
dc.type.none.fl_str_mv research article
http://purl.org/coar/resource_type/c_2df8fbb1
AM
http://purl.org/coar/version/c_ab4af688f83e57aa
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10486/714246
https://dx.doi.org/10.1016/j.nimb.2016.04.031
url http://hdl.handle.net/10486/714246
https://dx.doi.org/10.1016/j.nimb.2016.04.031
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution-NonCommercial-NoDerivatives 4.0 International
http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution-NonCommercial-NoDerivatives 4.0 International
http://creativecommons.org/licenses/by-nc-nd/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:Biblos-e Archivo. Repositorio Institucional de la UAM
instname:Universidad Autónoma de Madrid
instname_str Universidad Autónoma de Madrid
reponame_str Biblos-e Archivo. Repositorio Institucional de la UAM
collection Biblos-e Archivo. Repositorio Institucional de la UAM
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