TiO2(B) and anatase angstrom-scale wires: A theoretical study

Autores
Fernández Werner, Luciana; Gonzalez, Estela Andrea; Faccio, Ricardo; Mombrú, Álvaro W.
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work, we model TiO2(B) angstrom-scale wires derived from TiO2(B) (001) ultrathin sheets. By means of density functional theory (DFT) calculations, we study their structural, electronic and thermodynamic properties, comparing with anatase angstrom scale wire with z as growing direction, of which there is experimental evidence. We found locally stable structures. TiO2(B) atomic wire oriented along y direction exhibits significantly lower formation energy (0.33 eV) than the other studied systems (1.05 eV for TiO2(B) wire oriented along x- and 0.88 eV for anatase wire oriented along z-direction). Additionally, we present the simulated X-ray powder diffraction diagrams in order to help the experimental identification of this potential titanium dioxide polymorph's nanostructures. These results could be interesting for their potential applications, such as energy storage and photovoltaic applications, and for fundamental studies as well.
Fil: Fernández Werner, Luciana. Universidad de la República; Uruguay
Fil: Gonzalez, Estela Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Faccio, Ricardo. Universidad de la República; Uruguay
Fil: Mombrú, Álvaro W.. Universidad de la República; Uruguay
Materia
TiO2(B)
WIRE
DFT
EXPERIMENTAL
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:11336/88016
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/88016
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling TiO2(B) and anatase angstrom-scale wires: A theoretical studyFernández Werner, LucianaGonzalez, Estela AndreaFaccio, RicardoMombrú, Álvaro W.TiO2(B)WIREDFTEXPERIMENTALhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In this work, we model TiO2(B) angstrom-scale wires derived from TiO2(B) (001) ultrathin sheets. By means of density functional theory (DFT) calculations, we study their structural, electronic and thermodynamic properties, comparing with anatase angstrom scale wire with z as growing direction, of which there is experimental evidence. We found locally stable structures. TiO2(B) atomic wire oriented along y direction exhibits significantly lower formation energy (0.33 eV) than the other studied systems (1.05 eV for TiO2(B) wire oriented along x- and 0.88 eV for anatase wire oriented along z-direction). Additionally, we present the simulated X-ray powder diffraction diagrams in order to help the experimental identification of this potential titanium dioxide polymorph's nanostructures. These results could be interesting for their potential applications, such as energy storage and photovoltaic applications, and for fundamental studies as well.Fil: Fernández Werner, Luciana. Universidad de la República; UruguayFil: Gonzalez, Estela Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Faccio, Ricardo. Universidad de la República; UruguayFil: Mombrú, Álvaro W.. Universidad de la República; UruguayAmerican Chemical Society2018-01-24info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/88016Fernández Werner, Luciana; Gonzalez, Estela Andrea; Faccio, Ricardo; Mombrú, Álvaro W.; TiO2(B) and anatase angstrom-scale wires: A theoretical study; American Chemical Society; Journal of Physical Chemistry C; 122; 6; 24-1-2018; 3363-33701932-7447CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpcc.7b10418info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jpcc.7b10418info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:22:22Zoai:ri.conicet.gov.ar:11336/88016instacron: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 11:22:22.995CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv TiO2(B) and anatase angstrom-scale wires: A theoretical study
title TiO2(B) and anatase angstrom-scale wires: A theoretical study
spellingShingle TiO2(B) and anatase angstrom-scale wires: A theoretical study
Fernández Werner, Luciana
TiO2(B)
WIRE
DFT
EXPERIMENTAL
title_short TiO2(B) and anatase angstrom-scale wires: A theoretical study
title_full TiO2(B) and anatase angstrom-scale wires: A theoretical study
title_fullStr TiO2(B) and anatase angstrom-scale wires: A theoretical study
title_full_unstemmed TiO2(B) and anatase angstrom-scale wires: A theoretical study
title_sort TiO2(B) and anatase angstrom-scale wires: A theoretical study
dc.creator.none.fl_str_mv Fernández Werner, Luciana
Gonzalez, Estela Andrea
Faccio, Ricardo
Mombrú, Álvaro W.
author Fernández Werner, Luciana
author_facet Fernández Werner, Luciana
Gonzalez, Estela Andrea
Faccio, Ricardo
Mombrú, Álvaro W.
author_role author
author2 Gonzalez, Estela Andrea
Faccio, Ricardo
Mombrú, Álvaro W.
author2_role author
author
author
dc.subject.none.fl_str_mv TiO2(B)
WIRE
DFT
EXPERIMENTAL
topic TiO2(B)
WIRE
DFT
EXPERIMENTAL
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In this work, we model TiO2(B) angstrom-scale wires derived from TiO2(B) (001) ultrathin sheets. By means of density functional theory (DFT) calculations, we study their structural, electronic and thermodynamic properties, comparing with anatase angstrom scale wire with z as growing direction, of which there is experimental evidence. We found locally stable structures. TiO2(B) atomic wire oriented along y direction exhibits significantly lower formation energy (0.33 eV) than the other studied systems (1.05 eV for TiO2(B) wire oriented along x- and 0.88 eV for anatase wire oriented along z-direction). Additionally, we present the simulated X-ray powder diffraction diagrams in order to help the experimental identification of this potential titanium dioxide polymorph's nanostructures. These results could be interesting for their potential applications, such as energy storage and photovoltaic applications, and for fundamental studies as well.
Fil: Fernández Werner, Luciana. Universidad de la República; Uruguay
Fil: Gonzalez, Estela Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Faccio, Ricardo. Universidad de la República; Uruguay
Fil: Mombrú, Álvaro W.. Universidad de la República; Uruguay
description In this work, we model TiO2(B) angstrom-scale wires derived from TiO2(B) (001) ultrathin sheets. By means of density functional theory (DFT) calculations, we study their structural, electronic and thermodynamic properties, comparing with anatase angstrom scale wire with z as growing direction, of which there is experimental evidence. We found locally stable structures. TiO2(B) atomic wire oriented along y direction exhibits significantly lower formation energy (0.33 eV) than the other studied systems (1.05 eV for TiO2(B) wire oriented along x- and 0.88 eV for anatase wire oriented along z-direction). Additionally, we present the simulated X-ray powder diffraction diagrams in order to help the experimental identification of this potential titanium dioxide polymorph's nanostructures. These results could be interesting for their potential applications, such as energy storage and photovoltaic applications, and for fundamental studies as well.
publishDate 2018
dc.date.none.fl_str_mv 2018-01-24
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/11336/88016
Fernández Werner, Luciana; Gonzalez, Estela Andrea; Faccio, Ricardo; Mombrú, Álvaro W.; TiO2(B) and anatase angstrom-scale wires: A theoretical study; American Chemical Society; Journal of Physical Chemistry C; 122; 6; 24-1-2018; 3363-3370
1932-7447
CONICET Digital
CONICET
url http://hdl.handle.net/11336/88016
identifier_str_mv Fernández Werner, Luciana; Gonzalez, Estela Andrea; Faccio, Ricardo; Mombrú, Álvaro W.; TiO2(B) and anatase angstrom-scale wires: A theoretical study; American Chemical Society; Journal of Physical Chemistry C; 122; 6; 24-1-2018; 3363-3370
1932-7447
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpcc.7b10418
info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jpcc.7b10418
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 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 12.982451

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