Ca impurity in small mixed He-4-He-3 clusters

The structure of small mixed helium clusters doped with one calcium atom has been determined within the diffusion Monte Carlo framework. The results show that the calcium atom sits at the He-4-He-3 interface. This is in agreement with previous studies, both experimental and theoretical, performed fo...

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Detalles Bibliográficos
Autores: Guardiola, Rafael, Navarro Faus, Jesús, Mateo, David, Barranco, Manuel
Tipo de recurso: artículo
Fecha de publicación:2009
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/20770
Acceso en línea:http://hdl.handle.net/10261/20770
Access Level:acceso abierto
Palabra clave:Atomic clusters
Calcium
helium
impurities
impurity absorption spectra
Monte Carlo methods
quantum fluids
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spelling Ca impurity in small mixed He-4-He-3 clustersGuardiola, RafaelNavarro Faus, JesúsMateo, DavidBarranco, ManuelAtomic clustersCalciumheliumimpuritiesimpurity absorption spectraMonte Carlo methodsquantum fluidsThe structure of small mixed helium clusters doped with one calcium atom has been determined within the diffusion Monte Carlo framework. The results show that the calcium atom sits at the He-4-He-3 interface. This is in agreement with previous studies, both experimental and theoretical, performed for large clusters. A comparison between the results obtained for the largest cluster we have considered for each isotope shows a clear tendency of the Ca atom to reside in a deep dimple at the surface of the cluster for He-4 clusters, and to become fully solvated for He-3 clusters. We have calculated the absorption spectrum of Ca around the 4s4p <- 4s(2) transition and have found that it is blueshifted from that of the free-atom transition by an amount that depends on the size and composition of the cluster.We thank Alberto Hernando and Mart Pi for useful discussions and comments, and Mohamed Elhiyani and Marius Lewerenz for providing us with their results prior to publication. This work has been supported by Grant Nos. FIS2007-60133 and FIS2008-00421 from DGI, Spain (FEDER), and Grant No. 2009SGR1289 from Generalitat de Catalunya.Peer reviewedAmerican Institute of PhysicsConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]201020102009info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_650122195 bytesapplication/pdfhttp://hdl.handle.net/10261/20770reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Ingléshttp://dx.doi.org/10.1063/1.3258273Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/207702026-05-22T06:33:51Z
dc.title.none.fl_str_mv Ca impurity in small mixed He-4-He-3 clusters
title Ca impurity in small mixed He-4-He-3 clusters
spellingShingle Ca impurity in small mixed He-4-He-3 clusters
Guardiola, Rafael
Atomic clusters
Calcium
helium
impurities
impurity absorption spectra
Monte Carlo methods
quantum fluids
title_short Ca impurity in small mixed He-4-He-3 clusters
title_full Ca impurity in small mixed He-4-He-3 clusters
title_fullStr Ca impurity in small mixed He-4-He-3 clusters
title_full_unstemmed Ca impurity in small mixed He-4-He-3 clusters
title_sort Ca impurity in small mixed He-4-He-3 clusters
dc.creator.none.fl_str_mv Guardiola, Rafael
Navarro Faus, Jesús
Mateo, David
Barranco, Manuel
author Guardiola, Rafael
author_facet Guardiola, Rafael
Navarro Faus, Jesús
Mateo, David
Barranco, Manuel
author_role author
author2 Navarro Faus, Jesús
Mateo, David
Barranco, Manuel
author2_role author
author
author
dc.contributor.none.fl_str_mv Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Atomic clusters
Calcium
helium
impurities
impurity absorption spectra
Monte Carlo methods
quantum fluids
topic Atomic clusters
Calcium
helium
impurities
impurity absorption spectra
Monte Carlo methods
quantum fluids
description The structure of small mixed helium clusters doped with one calcium atom has been determined within the diffusion Monte Carlo framework. The results show that the calcium atom sits at the He-4-He-3 interface. This is in agreement with previous studies, both experimental and theoretical, performed for large clusters. A comparison between the results obtained for the largest cluster we have considered for each isotope shows a clear tendency of the Ca atom to reside in a deep dimple at the surface of the cluster for He-4 clusters, and to become fully solvated for He-3 clusters. We have calculated the absorption spectrum of Ca around the 4s4p <- 4s(2) transition and have found that it is blueshifted from that of the free-atom transition by an amount that depends on the size and composition of the cluster.
publishDate 2009
dc.date.none.fl_str_mv 2009
2010
2010
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/20770
url http://hdl.handle.net/10261/20770
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv http://dx.doi.org/10.1063/1.3258273
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 22195 bytes
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:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,811543

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