Quantum mechanical investigation of the influence of the local environment on the vibrational properties of hydrogenated Si(111)

Autores
Juarez, Maria Fernanda; Patrito, Eduardo Martin; Paredes Olivera, Patricia
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Periodic density functional calculations were performed to investigate the vibrational properties of hydrogenated and grafted Si(111) surfaces as a function of surface coverage and subsurface oxidation. Surfaces terminated with - CH3, - CCH, and - Cl groups were considered. Subsurface oxidation was taken into account by oxidizing one, two, and three silicon back bonds. The effect of anharmonicity was considered in the calculation of the stretching frequencies of the Si - H and C - H groups. The effect of the different adsorbates on the polarization of the electron density of the SiH group and on the electronic structure of the surface was investigated by means of electron density difference and density of states analyses. The Si - H stretching frequency increases with the surface coverage of - CCH and - Cl species, and it decreases with the increase in the surface coverage of - CH3. Positive (negative) frequency shifts correlate with the increase (decrease) of electron density along the Si - H bond. The Si - H stretching frequency shows a very good correlation with the Si - H bond length for all the systems investigated. The Si - C, C - H, and Si - Cl stretching frequencies increase linearly with the surface coverage of the - CH3, - CCH, and - Cl groups. The back-bond oxidation of a SiH group produces an increase in its stretching frequency and a decrease of the stretching frequency of the surrounding unoxidized SiH groups. All the calculated frequencies show very good agreement with the experimental values.
Fil: Juarez, Maria Fernanda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Patrito, Eduardo Martin. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Paredes Olivera, Patricia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Materia
Dft
Frecuencias Vibracionales
Si(111) Modificado
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
OAI Identificador
oai:ri.conicet.gov.ar:11336/82648
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/82648
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Quantum mechanical investigation of the influence of the local environment on the vibrational properties of hydrogenated Si(111)Juarez, Maria FernandaPatrito, Eduardo MartinParedes Olivera, PatriciaDftFrecuencias VibracionalesSi(111) Modificadohttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Periodic density functional calculations were performed to investigate the vibrational properties of hydrogenated and grafted Si(111) surfaces as a function of surface coverage and subsurface oxidation. Surfaces terminated with - CH3, - CCH, and - Cl groups were considered. Subsurface oxidation was taken into account by oxidizing one, two, and three silicon back bonds. The effect of anharmonicity was considered in the calculation of the stretching frequencies of the Si - H and C - H groups. The effect of the different adsorbates on the polarization of the electron density of the SiH group and on the electronic structure of the surface was investigated by means of electron density difference and density of states analyses. The Si - H stretching frequency increases with the surface coverage of - CCH and - Cl species, and it decreases with the increase in the surface coverage of - CH3. Positive (negative) frequency shifts correlate with the increase (decrease) of electron density along the Si - H bond. The Si - H stretching frequency shows a very good correlation with the Si - H bond length for all the systems investigated. The Si - C, C - H, and Si - Cl stretching frequencies increase linearly with the surface coverage of the - CH3, - CCH, and - Cl groups. The back-bond oxidation of a SiH group produces an increase in its stretching frequency and a decrease of the stretching frequency of the surrounding unoxidized SiH groups. All the calculated frequencies show very good agreement with the experimental values.Fil: Juarez, Maria Fernanda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Patrito, Eduardo Martin. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Paredes Olivera, Patricia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaAmerican Chemical Society2009-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/82648Juarez, Maria Fernanda; Patrito, Eduardo Martin; Paredes Olivera, Patricia; Quantum mechanical investigation of the influence of the local environment on the vibrational properties of hydrogenated Si(111); American Chemical Society; Journal of Physical Chemistry C; 113; 2; 1-2009; 681-6901932-74471932-7455CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp808104finfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp808104finfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:42:50Zoai:ri.conicet.gov.ar:11336/82648instacron: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:34982025-10-15 14:42:50.986CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Quantum mechanical investigation of the influence of the local environment on the vibrational properties of hydrogenated Si(111)
title Quantum mechanical investigation of the influence of the local environment on the vibrational properties of hydrogenated Si(111)
spellingShingle Quantum mechanical investigation of the influence of the local environment on the vibrational properties of hydrogenated Si(111)
Juarez, Maria Fernanda
Dft
Frecuencias Vibracionales
Si(111) Modificado
title_short Quantum mechanical investigation of the influence of the local environment on the vibrational properties of hydrogenated Si(111)
title_full Quantum mechanical investigation of the influence of the local environment on the vibrational properties of hydrogenated Si(111)
title_fullStr Quantum mechanical investigation of the influence of the local environment on the vibrational properties of hydrogenated Si(111)
title_full_unstemmed Quantum mechanical investigation of the influence of the local environment on the vibrational properties of hydrogenated Si(111)
title_sort Quantum mechanical investigation of the influence of the local environment on the vibrational properties of hydrogenated Si(111)
dc.creator.none.fl_str_mv Juarez, Maria Fernanda
Patrito, Eduardo Martin
Paredes Olivera, Patricia
author Juarez, Maria Fernanda
author_facet Juarez, Maria Fernanda
Patrito, Eduardo Martin
Paredes Olivera, Patricia
author_role author
author2 Patrito, Eduardo Martin
Paredes Olivera, Patricia
author2_role author
author
dc.subject.none.fl_str_mv Dft
Frecuencias Vibracionales
Si(111) Modificado
topic Dft
Frecuencias Vibracionales
Si(111) Modificado
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Periodic density functional calculations were performed to investigate the vibrational properties of hydrogenated and grafted Si(111) surfaces as a function of surface coverage and subsurface oxidation. Surfaces terminated with - CH3, - CCH, and - Cl groups were considered. Subsurface oxidation was taken into account by oxidizing one, two, and three silicon back bonds. The effect of anharmonicity was considered in the calculation of the stretching frequencies of the Si - H and C - H groups. The effect of the different adsorbates on the polarization of the electron density of the SiH group and on the electronic structure of the surface was investigated by means of electron density difference and density of states analyses. The Si - H stretching frequency increases with the surface coverage of - CCH and - Cl species, and it decreases with the increase in the surface coverage of - CH3. Positive (negative) frequency shifts correlate with the increase (decrease) of electron density along the Si - H bond. The Si - H stretching frequency shows a very good correlation with the Si - H bond length for all the systems investigated. The Si - C, C - H, and Si - Cl stretching frequencies increase linearly with the surface coverage of the - CH3, - CCH, and - Cl groups. The back-bond oxidation of a SiH group produces an increase in its stretching frequency and a decrease of the stretching frequency of the surrounding unoxidized SiH groups. All the calculated frequencies show very good agreement with the experimental values.
Fil: Juarez, Maria Fernanda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Patrito, Eduardo Martin. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Paredes Olivera, Patricia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
description Periodic density functional calculations were performed to investigate the vibrational properties of hydrogenated and grafted Si(111) surfaces as a function of surface coverage and subsurface oxidation. Surfaces terminated with - CH3, - CCH, and - Cl groups were considered. Subsurface oxidation was taken into account by oxidizing one, two, and three silicon back bonds. The effect of anharmonicity was considered in the calculation of the stretching frequencies of the Si - H and C - H groups. The effect of the different adsorbates on the polarization of the electron density of the SiH group and on the electronic structure of the surface was investigated by means of electron density difference and density of states analyses. The Si - H stretching frequency increases with the surface coverage of - CCH and - Cl species, and it decreases with the increase in the surface coverage of - CH3. Positive (negative) frequency shifts correlate with the increase (decrease) of electron density along the Si - H bond. The Si - H stretching frequency shows a very good correlation with the Si - H bond length for all the systems investigated. The Si - C, C - H, and Si - Cl stretching frequencies increase linearly with the surface coverage of the - CH3, - CCH, and - Cl groups. The back-bond oxidation of a SiH group produces an increase in its stretching frequency and a decrease of the stretching frequency of the surrounding unoxidized SiH groups. All the calculated frequencies show very good agreement with the experimental values.
publishDate 2009
dc.date.none.fl_str_mv 2009-01
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/11336/82648
Juarez, Maria Fernanda; Patrito, Eduardo Martin; Paredes Olivera, Patricia; Quantum mechanical investigation of the influence of the local environment on the vibrational properties of hydrogenated Si(111); American Chemical Society; Journal of Physical Chemistry C; 113; 2; 1-2009; 681-690
1932-7447
1932-7455
CONICET Digital
CONICET
url http://hdl.handle.net/11336/82648
identifier_str_mv Juarez, Maria Fernanda; Patrito, Eduardo Martin; Paredes Olivera, Patricia; Quantum mechanical investigation of the influence of the local environment on the vibrational properties of hydrogenated Si(111); American Chemical Society; Journal of Physical Chemistry C; 113; 2; 1-2009; 681-690
1932-7447
1932-7455
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://pubs.acs.org/doi/abs/10.1021/jp808104f
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp808104f
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
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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 13.22299

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