Effects of trapping site on the spectroscopy of 1P1 excited group 12 metal atoms in rare gas matrices

Autores
Lara Moreno, M.; Alvarez Hernández, J.; Negrín Yuvero, Lázaro Hassiel; McCaffrey, J. G.; Rojas Lorenzo, G.
Año de publicación
2019
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A molecular dynamics deposition model has been used to simulate the growth of rare gas matrices doped with atoms of the group 12 elements zinc, cadmium and mercury. This study investigates the sites occupied by Zn, Cd and Hg metal atoms when isolated in the solid rare gases. To probe the results, the resonance 1 P 1-1 S 0 transitions of the matrix-isolated metal atoms were calculated and compared with the recorded spectra of the M/RG solids. The theoretical spectroscopy obtained in this work was generated using the molecular dynamics with quantum transitions method. In Ne matrices the metal atoms preferably occupy tetra- and hexa-vacancy sites while in the case of Xe matrices, only the single vacancy site is formed. For Ar and Kr matrices Zn but especially Cd can be trapped in tetra- and hexa-vacancy sites in addition to single-vacancy sites, while Hg atoms show exclusive occupancy in single vacancy sites.
Fil: Lara Moreno, M.. Universidad de La Habana; Cuba. Instituto Superior de Tecnologías y Ciencias Aplicadas.; Cuba. Université de Bordeaux; Francia. Centre National de la Recherche Scientifique; Francia
Fil: Alvarez Hernández, J.. Universidad de La Habana; Cuba. Instituto Superior de Tecnologías y Ciencias Aplicadas.; Cuba. University of Rochester. Department of Chemistry; Estados Unidos
Fil: Negrín Yuvero, Lázaro Hassiel. Universidad de La Habana; Cuba. Instituto Superior de Tecnologías y Ciencias Aplicadas.; Cuba. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: McCaffrey, J. G.. National University of Ireland. Maynooth University. Department of Chemistry; Irlanda
Fil: Rojas Lorenzo, G.. Universidad de La Habana; Cuba. Instituto Superior de Tecnologías y Ciencias Aplicadas.; Cuba
Materia
Rare Gas Crystal
Atomic and Molecular Impurities
Interatomic Potential
Spectroscopy
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
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oai:ri.conicet.gov.ar:11336/135219
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Effects of trapping site on the spectroscopy of 1P1 excited group 12 metal atoms in rare gas matricesLara Moreno, M.Alvarez Hernández, J.Negrín Yuvero, Lázaro HassielMcCaffrey, J. G.Rojas Lorenzo, G.Rare Gas CrystalAtomic and Molecular ImpuritiesInteratomic PotentialSpectroscopyhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1A molecular dynamics deposition model has been used to simulate the growth of rare gas matrices doped with atoms of the group 12 elements zinc, cadmium and mercury. This study investigates the sites occupied by Zn, Cd and Hg metal atoms when isolated in the solid rare gases. To probe the results, the resonance 1 P 1-1 S 0 transitions of the matrix-isolated metal atoms were calculated and compared with the recorded spectra of the M/RG solids. The theoretical spectroscopy obtained in this work was generated using the molecular dynamics with quantum transitions method. In Ne matrices the metal atoms preferably occupy tetra- and hexa-vacancy sites while in the case of Xe matrices, only the single vacancy site is formed. For Ar and Kr matrices Zn but especially Cd can be trapped in tetra- and hexa-vacancy sites in addition to single-vacancy sites, while Hg atoms show exclusive occupancy in single vacancy sites.Fil: Lara Moreno, M.. Universidad de La Habana; Cuba. Instituto Superior de Tecnologías y Ciencias Aplicadas.; Cuba. Université de Bordeaux; Francia. Centre National de la Recherche Scientifique; FranciaFil: Alvarez Hernández, J.. Universidad de La Habana; Cuba. Instituto Superior de Tecnologías y Ciencias Aplicadas.; Cuba. University of Rochester. Department of Chemistry; Estados UnidosFil: Negrín Yuvero, Lázaro Hassiel. Universidad de La Habana; Cuba. Instituto Superior de Tecnologías y Ciencias Aplicadas.; Cuba. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: McCaffrey, J. G.. National University of Ireland. Maynooth University. Department of Chemistry; IrlandaFil: Rojas Lorenzo, G.. Universidad de La Habana; Cuba. Instituto Superior de Tecnologías y Ciencias Aplicadas.; CubaAmerican Institute of Physics2019-07-23info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/135219Lara Moreno, M.; Alvarez Hernández, J.; Negrín Yuvero, Lázaro Hassiel; McCaffrey, J. G.; Rojas Lorenzo, G.; Effects of trapping site on the spectroscopy of 1P1 excited group 12 metal atoms in rare gas matrices; American Institute of Physics; Low Temperature Physics; 45; 7; 23-7-2019; 816-8261063-777XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.5111289info:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/1.5111289info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:05:17Zoai:ri.conicet.gov.ar:11336/135219instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-22 11:05:18.126CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Effects of trapping site on the spectroscopy of 1P1 excited group 12 metal atoms in rare gas matrices
title Effects of trapping site on the spectroscopy of 1P1 excited group 12 metal atoms in rare gas matrices
spellingShingle Effects of trapping site on the spectroscopy of 1P1 excited group 12 metal atoms in rare gas matrices
Lara Moreno, M.
Rare Gas Crystal
Atomic and Molecular Impurities
Interatomic Potential
Spectroscopy
title_short Effects of trapping site on the spectroscopy of 1P1 excited group 12 metal atoms in rare gas matrices
title_full Effects of trapping site on the spectroscopy of 1P1 excited group 12 metal atoms in rare gas matrices
title_fullStr Effects of trapping site on the spectroscopy of 1P1 excited group 12 metal atoms in rare gas matrices
title_full_unstemmed Effects of trapping site on the spectroscopy of 1P1 excited group 12 metal atoms in rare gas matrices
title_sort Effects of trapping site on the spectroscopy of 1P1 excited group 12 metal atoms in rare gas matrices
dc.creator.none.fl_str_mv Lara Moreno, M.
Alvarez Hernández, J.
Negrín Yuvero, Lázaro Hassiel
McCaffrey, J. G.
Rojas Lorenzo, G.
author Lara Moreno, M.
author_facet Lara Moreno, M.
Alvarez Hernández, J.
Negrín Yuvero, Lázaro Hassiel
McCaffrey, J. G.
Rojas Lorenzo, G.
author_role author
author2 Alvarez Hernández, J.
Negrín Yuvero, Lázaro Hassiel
McCaffrey, J. G.
Rojas Lorenzo, G.
author2_role author
author
author
author
dc.subject.none.fl_str_mv Rare Gas Crystal
Atomic and Molecular Impurities
Interatomic Potential
Spectroscopy
topic Rare Gas Crystal
Atomic and Molecular Impurities
Interatomic Potential
Spectroscopy
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv A molecular dynamics deposition model has been used to simulate the growth of rare gas matrices doped with atoms of the group 12 elements zinc, cadmium and mercury. This study investigates the sites occupied by Zn, Cd and Hg metal atoms when isolated in the solid rare gases. To probe the results, the resonance 1 P 1-1 S 0 transitions of the matrix-isolated metal atoms were calculated and compared with the recorded spectra of the M/RG solids. The theoretical spectroscopy obtained in this work was generated using the molecular dynamics with quantum transitions method. In Ne matrices the metal atoms preferably occupy tetra- and hexa-vacancy sites while in the case of Xe matrices, only the single vacancy site is formed. For Ar and Kr matrices Zn but especially Cd can be trapped in tetra- and hexa-vacancy sites in addition to single-vacancy sites, while Hg atoms show exclusive occupancy in single vacancy sites.
Fil: Lara Moreno, M.. Universidad de La Habana; Cuba. Instituto Superior de Tecnologías y Ciencias Aplicadas.; Cuba. Université de Bordeaux; Francia. Centre National de la Recherche Scientifique; Francia
Fil: Alvarez Hernández, J.. Universidad de La Habana; Cuba. Instituto Superior de Tecnologías y Ciencias Aplicadas.; Cuba. University of Rochester. Department of Chemistry; Estados Unidos
Fil: Negrín Yuvero, Lázaro Hassiel. Universidad de La Habana; Cuba. Instituto Superior de Tecnologías y Ciencias Aplicadas.; Cuba. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: McCaffrey, J. G.. National University of Ireland. Maynooth University. Department of Chemistry; Irlanda
Fil: Rojas Lorenzo, G.. Universidad de La Habana; Cuba. Instituto Superior de Tecnologías y Ciencias Aplicadas.; Cuba
description A molecular dynamics deposition model has been used to simulate the growth of rare gas matrices doped with atoms of the group 12 elements zinc, cadmium and mercury. This study investigates the sites occupied by Zn, Cd and Hg metal atoms when isolated in the solid rare gases. To probe the results, the resonance 1 P 1-1 S 0 transitions of the matrix-isolated metal atoms were calculated and compared with the recorded spectra of the M/RG solids. The theoretical spectroscopy obtained in this work was generated using the molecular dynamics with quantum transitions method. In Ne matrices the metal atoms preferably occupy tetra- and hexa-vacancy sites while in the case of Xe matrices, only the single vacancy site is formed. For Ar and Kr matrices Zn but especially Cd can be trapped in tetra- and hexa-vacancy sites in addition to single-vacancy sites, while Hg atoms show exclusive occupancy in single vacancy sites.
publishDate 2019
dc.date.none.fl_str_mv 2019-07-23
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/135219
Lara Moreno, M.; Alvarez Hernández, J.; Negrín Yuvero, Lázaro Hassiel; McCaffrey, J. G.; Rojas Lorenzo, G.; Effects of trapping site on the spectroscopy of 1P1 excited group 12 metal atoms in rare gas matrices; American Institute of Physics; Low Temperature Physics; 45; 7; 23-7-2019; 816-826
1063-777X
CONICET Digital
CONICET
url http://hdl.handle.net/11336/135219
identifier_str_mv Lara Moreno, M.; Alvarez Hernández, J.; Negrín Yuvero, Lázaro Hassiel; McCaffrey, J. G.; Rojas Lorenzo, G.; Effects of trapping site on the spectroscopy of 1P1 excited group 12 metal atoms in rare gas matrices; American Institute of Physics; Low Temperature Physics; 45; 7; 23-7-2019; 816-826
1063-777X
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.5111289
info:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/1.5111289
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 12.982451

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