Spin-Orbit Coupling Effects in AumPtn Clusters (m + n = 4)

A study of AumPtn(m + n = 4) clusters with and without spin–orbit (SO) coupling using scalar relativistic (SR) and two component methods with the ZORA Hamiltonian was carried out. We employed the PW91 functional in conjunction with the all-electron TZ2P basis set. This paper offers a detailed analys...

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2016
Institución:
Universidad de Medellín
Repositorio:
Repositorio UDEM
Idioma:
eng
OAI Identifier:
oai:repository.udem.edu.co:11407/2282
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http://hdl.handle.net/11407/2282
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http://purl.org/coar/access_right/c_16ec
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spelling 2016-06-23T14:01:37Z2016-06-23T14:01:37Z201610895639http://hdl.handle.net/11407/228210.1021/acs.jpca.5b11397A study of AumPtn(m + n = 4) clusters with and without spin–orbit (SO) coupling using scalar relativistic (SR) and two component methods with the ZORA Hamiltonian was carried out. We employed the PW91 functional in conjunction with the all-electron TZ2P basis set. This paper offers a detailed analysis of the SO effects on the cluster geometries, on the LUMO–HOMO gap, on the charge distribution, and on the relative energies for each relativistic method. In general, SO coupling led to an energetic rearrangement of the species, to changes in geometries and structural preferences, to changes in the structural identity of the global minimum for the Au3Pt, AuPt3 and Pt4 cases, and to a reduction of relative energies among the clusters, an effect that appears stronger as the amount of Pt increases.engAmerican Chemical Societyhttp://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b11397Journal of Physical Chemistry A Volume 120, Issue 10, 17 March 2016, Pages 1698-1705ScopusSpin-Orbit Coupling Effects in AumPtn Clusters (m + n = 4)Articleinfo:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501http://purl.org/coar/resource_type/c_2df8fbb1info:eu-repo/semantics/restrictedAccesshttp://purl.org/coar/access_right/c_16ecInstituto de Química, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, ColombiaDepartamento de Ciencias Básicas, Fundación Universitaria Luis Amigó, Transversal 51A No. 67B-90, Medellín, ColombiaDepartamento de Ciencias Básicas, Universidad de Medellín, Carrera 87 No. 30-65, Medellín, ColombiaMoreno N.Ferraro F.Flórez E.Hadad C.Z.Restrepo A.11407/2282oai:repository.udem.edu.co:11407/22822020-05-27 17:51:54.81Repositorio Institucional Universidad de Medellinrepositorio@udem.edu.co
dc.title.spa.fl_str_mv Spin-Orbit Coupling Effects in AumPtn Clusters (m + n = 4)
title Spin-Orbit Coupling Effects in AumPtn Clusters (m + n = 4)
spellingShingle Spin-Orbit Coupling Effects in AumPtn Clusters (m + n = 4)
title_short Spin-Orbit Coupling Effects in AumPtn Clusters (m + n = 4)
title_full Spin-Orbit Coupling Effects in AumPtn Clusters (m + n = 4)
title_fullStr Spin-Orbit Coupling Effects in AumPtn Clusters (m + n = 4)
title_full_unstemmed Spin-Orbit Coupling Effects in AumPtn Clusters (m + n = 4)
title_sort Spin-Orbit Coupling Effects in AumPtn Clusters (m + n = 4)
dc.contributor.affiliation.spa.fl_str_mv Instituto de Química, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia
Departamento de Ciencias Básicas, Fundación Universitaria Luis Amigó, Transversal 51A No. 67B-90, Medellín, Colombia
Departamento de Ciencias Básicas, Universidad de Medellín, Carrera 87 No. 30-65, Medellín, Colombia
description A study of AumPtn(m + n = 4) clusters with and without spin–orbit (SO) coupling using scalar relativistic (SR) and two component methods with the ZORA Hamiltonian was carried out. We employed the PW91 functional in conjunction with the all-electron TZ2P basis set. This paper offers a detailed analysis of the SO effects on the cluster geometries, on the LUMO–HOMO gap, on the charge distribution, and on the relative energies for each relativistic method. In general, SO coupling led to an energetic rearrangement of the species, to changes in geometries and structural preferences, to changes in the structural identity of the global minimum for the Au3Pt, AuPt3 and Pt4 cases, and to a reduction of relative energies among the clusters, an effect that appears stronger as the amount of Pt increases.
publishDate 2016
dc.date.accessioned.none.fl_str_mv 2016-06-23T14:01:37Z
dc.date.available.none.fl_str_mv 2016-06-23T14:01:37Z
dc.date.created.none.fl_str_mv 2016
dc.type.eng.fl_str_mv Article
dc.type.coar.fl_str_mv http://purl.org/coar/resource_type/c_6501
http://purl.org/coar/resource_type/c_2df8fbb1
dc.type.driver.none.fl_str_mv info:eu-repo/semantics/article
dc.identifier.issn.none.fl_str_mv 10895639
dc.identifier.uri.none.fl_str_mv http://hdl.handle.net/11407/2282
dc.identifier.doi.none.fl_str_mv 10.1021/acs.jpca.5b11397
identifier_str_mv 10895639
10.1021/acs.jpca.5b11397
url http://hdl.handle.net/11407/2282
dc.language.iso.none.fl_str_mv eng
language eng
dc.relation.isversionof.spa.fl_str_mv http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b11397
dc.relation.ispartofen.eng.fl_str_mv Journal of Physical Chemistry A Volume 120, Issue 10, 17 March 2016, Pages 1698-1705
dc.rights.coar.fl_str_mv http://purl.org/coar/access_right/c_16ec
dc.rights.accessrights.none.fl_str_mv info:eu-repo/semantics/restrictedAccess
eu_rights_str_mv restrictedAccess
rights_invalid_str_mv http://purl.org/coar/access_right/c_16ec
dc.publisher.spa.fl_str_mv American Chemical Society
dc.source.spa.fl_str_mv Scopus
institution Universidad de Medellín
repository.name.fl_str_mv Repositorio Institucional Universidad de Medellin
repository.mail.fl_str_mv repositorio@udem.edu.co
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