Characterization of Pt n (n = 2-12) clusters through global reactivity descriptors and vibrational spectroscopy, a theoretical study

Autores
Heredia, Carla Lorena; Ferraresi Curotto, Verónica; Lopez, M. B.
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Geometric, magnetic and electronic features, vibrational frequencies and global reactivity descriptors of Pt n (n = 1-12) were studied in the present work within the framework of the density functional theory. Structures for n = 7, 10, 11 and 12 have not been reported before, in other cases agreement exists with results reported by other authors, as are the data obtained through vibrational spectroscopy calculations. Results obtained from global reactivity descriptors such as chemical potential, chemical hardness and electrophilicity index, indicate that platinum clusters up to twelve atoms tend to increase their reactivity with size.
Fil: Heredia, Carla Lorena. Universidad Nacional de Catamarca. Facultad de Ciencias Exactas y Naturales. Centro de Investigaciones Fisicoquímicas, Teóricas y Aplicadas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Salta. Instituto de Investigaciones para la Industria Química. Universidad Nacional de Salta. Facultad de Ingeniería. Instituto de Investigaciones para la Industria Química; Argentina
Fil: Ferraresi Curotto, Verónica. Universidad Nacional de Catamarca. Facultad de Ciencias Exactas y Naturales. Centro de Investigaciones Fisicoquímicas, Teóricas y Aplicadas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: Lopez, M. B.. Universidad Nacional de Catamarca. Facultad de Ciencias Exactas y Naturales. Centro de Investigaciones Fisicoquímicas, Teóricas y Aplicadas; Argentina
Materia
DENSITY FUNCTIONAL THEORY
GLOBAL REACTIVITY DESCRIPTORS
PT CLUSTERS
VIBRATIONAL SPECTROSCOPY
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/85016
Acceder
id CONICETDig_8a001ad7bb9f28bf0ef73a03c78730f7
oai_identifier_str oai:ri.conicet.gov.ar:11336/85016
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Characterization of Pt n (n = 2-12) clusters through global reactivity descriptors and vibrational spectroscopy, a theoretical studyHeredia, Carla LorenaFerraresi Curotto, VerónicaLopez, M. B.DENSITY FUNCTIONAL THEORYGLOBAL REACTIVITY DESCRIPTORSPT CLUSTERSVIBRATIONAL SPECTROSCOPYhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Geometric, magnetic and electronic features, vibrational frequencies and global reactivity descriptors of Pt n (n = 1-12) were studied in the present work within the framework of the density functional theory. Structures for n = 7, 10, 11 and 12 have not been reported before, in other cases agreement exists with results reported by other authors, as are the data obtained through vibrational spectroscopy calculations. Results obtained from global reactivity descriptors such as chemical potential, chemical hardness and electrophilicity index, indicate that platinum clusters up to twelve atoms tend to increase their reactivity with size.Fil: Heredia, Carla Lorena. Universidad Nacional de Catamarca. Facultad de Ciencias Exactas y Naturales. Centro de Investigaciones Fisicoquímicas, Teóricas y Aplicadas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Salta. Instituto de Investigaciones para la Industria Química. Universidad Nacional de Salta. Facultad de Ingeniería. Instituto de Investigaciones para la Industria Química; ArgentinaFil: Ferraresi Curotto, Verónica. Universidad Nacional de Catamarca. Facultad de Ciencias Exactas y Naturales. Centro de Investigaciones Fisicoquímicas, Teóricas y Aplicadas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; ArgentinaFil: Lopez, M. B.. Universidad Nacional de Catamarca. Facultad de Ciencias Exactas y Naturales. Centro de Investigaciones Fisicoquímicas, Teóricas y Aplicadas; ArgentinaElsevier Science2012-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/85016Heredia, Carla Lorena; Ferraresi Curotto, Verónica; Lopez, M. B.; Characterization of Pt n (n = 2-12) clusters through global reactivity descriptors and vibrational spectroscopy, a theoretical study; Elsevier Science; Computational Materials Science; 53; 1; 2-2012; 18-240927-0256CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S092702561100512Xinfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.commatsci.2011.09.005info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:37:10Zoai:ri.conicet.gov.ar:11336/85016instacron: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:34982025-09-29 09:37:10.793CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Characterization of Pt n (n = 2-12) clusters through global reactivity descriptors and vibrational spectroscopy, a theoretical study
title Characterization of Pt n (n = 2-12) clusters through global reactivity descriptors and vibrational spectroscopy, a theoretical study
spellingShingle Characterization of Pt n (n = 2-12) clusters through global reactivity descriptors and vibrational spectroscopy, a theoretical study
Heredia, Carla Lorena
DENSITY FUNCTIONAL THEORY
GLOBAL REACTIVITY DESCRIPTORS
PT CLUSTERS
VIBRATIONAL SPECTROSCOPY
title_short Characterization of Pt n (n = 2-12) clusters through global reactivity descriptors and vibrational spectroscopy, a theoretical study
title_full Characterization of Pt n (n = 2-12) clusters through global reactivity descriptors and vibrational spectroscopy, a theoretical study
title_fullStr Characterization of Pt n (n = 2-12) clusters through global reactivity descriptors and vibrational spectroscopy, a theoretical study
title_full_unstemmed Characterization of Pt n (n = 2-12) clusters through global reactivity descriptors and vibrational spectroscopy, a theoretical study
title_sort Characterization of Pt n (n = 2-12) clusters through global reactivity descriptors and vibrational spectroscopy, a theoretical study
dc.creator.none.fl_str_mv Heredia, Carla Lorena
Ferraresi Curotto, Verónica
Lopez, M. B.
author Heredia, Carla Lorena
author_facet Heredia, Carla Lorena
Ferraresi Curotto, Verónica
Lopez, M. B.
author_role author
author2 Ferraresi Curotto, Verónica
Lopez, M. B.
author2_role author
author
dc.subject.none.fl_str_mv DENSITY FUNCTIONAL THEORY
GLOBAL REACTIVITY DESCRIPTORS
PT CLUSTERS
VIBRATIONAL SPECTROSCOPY
topic DENSITY FUNCTIONAL THEORY
GLOBAL REACTIVITY DESCRIPTORS
PT CLUSTERS
VIBRATIONAL 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 Geometric, magnetic and electronic features, vibrational frequencies and global reactivity descriptors of Pt n (n = 1-12) were studied in the present work within the framework of the density functional theory. Structures for n = 7, 10, 11 and 12 have not been reported before, in other cases agreement exists with results reported by other authors, as are the data obtained through vibrational spectroscopy calculations. Results obtained from global reactivity descriptors such as chemical potential, chemical hardness and electrophilicity index, indicate that platinum clusters up to twelve atoms tend to increase their reactivity with size.
Fil: Heredia, Carla Lorena. Universidad Nacional de Catamarca. Facultad de Ciencias Exactas y Naturales. Centro de Investigaciones Fisicoquímicas, Teóricas y Aplicadas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Salta. Instituto de Investigaciones para la Industria Química. Universidad Nacional de Salta. Facultad de Ingeniería. Instituto de Investigaciones para la Industria Química; Argentina
Fil: Ferraresi Curotto, Verónica. Universidad Nacional de Catamarca. Facultad de Ciencias Exactas y Naturales. Centro de Investigaciones Fisicoquímicas, Teóricas y Aplicadas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: Lopez, M. B.. Universidad Nacional de Catamarca. Facultad de Ciencias Exactas y Naturales. Centro de Investigaciones Fisicoquímicas, Teóricas y Aplicadas; Argentina
description Geometric, magnetic and electronic features, vibrational frequencies and global reactivity descriptors of Pt n (n = 1-12) were studied in the present work within the framework of the density functional theory. Structures for n = 7, 10, 11 and 12 have not been reported before, in other cases agreement exists with results reported by other authors, as are the data obtained through vibrational spectroscopy calculations. Results obtained from global reactivity descriptors such as chemical potential, chemical hardness and electrophilicity index, indicate that platinum clusters up to twelve atoms tend to increase their reactivity with size.
publishDate 2012
dc.date.none.fl_str_mv 2012-02
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/11336/85016
Heredia, Carla Lorena; Ferraresi Curotto, Verónica; Lopez, M. B.; Characterization of Pt n (n = 2-12) clusters through global reactivity descriptors and vibrational spectroscopy, a theoretical study; Elsevier Science; Computational Materials Science; 53; 1; 2-2012; 18-24
0927-0256
CONICET Digital
CONICET
url http://hdl.handle.net/11336/85016
identifier_str_mv Heredia, Carla Lorena; Ferraresi Curotto, Verónica; Lopez, M. B.; Characterization of Pt n (n = 2-12) clusters through global reactivity descriptors and vibrational spectroscopy, a theoretical study; Elsevier Science; Computational Materials Science; 53; 1; 2-2012; 18-24
0927-0256
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S092702561100512X
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.commatsci.2011.09.005
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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
_version_ 1844613169966743552
score 13.069144

Publicaciones similares