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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/88016
Ver los metadatos del registro completo
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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 Técnicas2025-09-29T09:52:57Zoai: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:34982025-09-29 09:52:57.391CONICET 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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1844613622510125056 |
score |
13.070432 |