Nanotubes for charge storage - Towards an atomistic model
- Autores
- Mohammadzadeh, Leila; Goduljan, Aleksej; Juarez, Fernanda; Quaino, Paola Monica; Santos, Elizabeth del Carmen; Schmickler, Wolfgang
- Año de publicación
- 2015
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- We examine the insertion of alkali and halide ions into narrow nanotubes of graphite and gold by density functional theory (DFT). For tubes with diameters less than about 10 Åthe optimum position of the ion is in the center of the tube. Bader analysis and an analysis of the densities of states gave contradictory results for the charge on the halide ions, but we argue on physical grounds that they carry unit negative charge. We have calculated the energies of inserting the atoms into the tubes, where they are ionized. Because of the small system size the work function of the tubes changes during this process, which makes it difficult to interpret these energies. The surrounding tubes screen the ionic charge very effectively; thereby the ion-ion interactions are strongly reduced, which explains, why narrow tubes store charge more effectively than wider one. These effects are stronger for gold than for graphite tubes. We define an effective image radius of a cylindrical tube, and calculate the image energy experienced by the ions.
Fil: Mohammadzadeh, Leila. Universidad de Ulm; Alemania
Fil: Goduljan, Aleksej. Universidad de Ulm; Alemania
Fil: Juarez, Fernanda. Universidad de Ulm; Alemania
Fil: Quaino, Paola Monica. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Santos, Elizabeth del Carmen. Universidad de Ulm; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
Fil: Schmickler, Wolfgang. Universidad de Ulm; Alemania - Materia
-
Charge Storage
Dft
Image Charge
Nanotubes
Screening - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
- Repositorio
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/37622
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Nanotubes for charge storage - Towards an atomistic modelMohammadzadeh, LeilaGoduljan, AleksejJuarez, FernandaQuaino, Paola MonicaSantos, Elizabeth del CarmenSchmickler, WolfgangCharge StorageDftImage ChargeNanotubesScreeninghttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1We examine the insertion of alkali and halide ions into narrow nanotubes of graphite and gold by density functional theory (DFT). For tubes with diameters less than about 10 Åthe optimum position of the ion is in the center of the tube. Bader analysis and an analysis of the densities of states gave contradictory results for the charge on the halide ions, but we argue on physical grounds that they carry unit negative charge. We have calculated the energies of inserting the atoms into the tubes, where they are ionized. Because of the small system size the work function of the tubes changes during this process, which makes it difficult to interpret these energies. The surrounding tubes screen the ionic charge very effectively; thereby the ion-ion interactions are strongly reduced, which explains, why narrow tubes store charge more effectively than wider one. These effects are stronger for gold than for graphite tubes. We define an effective image radius of a cylindrical tube, and calculate the image energy experienced by the ions.Fil: Mohammadzadeh, Leila. Universidad de Ulm; AlemaniaFil: Goduljan, Aleksej. Universidad de Ulm; AlemaniaFil: Juarez, Fernanda. Universidad de Ulm; AlemaniaFil: Quaino, Paola Monica. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Santos, Elizabeth del Carmen. Universidad de Ulm; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; ArgentinaFil: Schmickler, Wolfgang. Universidad de Ulm; AlemaniaPergamon-Elsevier Science Ltd2015-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/37622Mohammadzadeh, Leila; Goduljan, Aleksej; Juarez, Fernanda; Quaino, Paola Monica; Santos, Elizabeth del Carmen; et al.; Nanotubes for charge storage - Towards an atomistic model; Pergamon-Elsevier Science Ltd; Electrochimica Acta; 162; 4-2015; 11-160013-4686CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.electacta.2014.12.031info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0013468614024669info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:17:05Zoai:ri.conicet.gov.ar:11336/37622instacron: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 10:17:05.644CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
Nanotubes for charge storage - Towards an atomistic model |
title |
Nanotubes for charge storage - Towards an atomistic model |
spellingShingle |
Nanotubes for charge storage - Towards an atomistic model Mohammadzadeh, Leila Charge Storage Dft Image Charge Nanotubes Screening |
title_short |
Nanotubes for charge storage - Towards an atomistic model |
title_full |
Nanotubes for charge storage - Towards an atomistic model |
title_fullStr |
Nanotubes for charge storage - Towards an atomistic model |
title_full_unstemmed |
Nanotubes for charge storage - Towards an atomistic model |
title_sort |
Nanotubes for charge storage - Towards an atomistic model |
dc.creator.none.fl_str_mv |
Mohammadzadeh, Leila Goduljan, Aleksej Juarez, Fernanda Quaino, Paola Monica Santos, Elizabeth del Carmen Schmickler, Wolfgang |
author |
Mohammadzadeh, Leila |
author_facet |
Mohammadzadeh, Leila Goduljan, Aleksej Juarez, Fernanda Quaino, Paola Monica Santos, Elizabeth del Carmen Schmickler, Wolfgang |
author_role |
author |
author2 |
Goduljan, Aleksej Juarez, Fernanda Quaino, Paola Monica Santos, Elizabeth del Carmen Schmickler, Wolfgang |
author2_role |
author author author author author |
dc.subject.none.fl_str_mv |
Charge Storage Dft Image Charge Nanotubes Screening |
topic |
Charge Storage Dft Image Charge Nanotubes Screening |
purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
dc.description.none.fl_txt_mv |
We examine the insertion of alkali and halide ions into narrow nanotubes of graphite and gold by density functional theory (DFT). For tubes with diameters less than about 10 Åthe optimum position of the ion is in the center of the tube. Bader analysis and an analysis of the densities of states gave contradictory results for the charge on the halide ions, but we argue on physical grounds that they carry unit negative charge. We have calculated the energies of inserting the atoms into the tubes, where they are ionized. Because of the small system size the work function of the tubes changes during this process, which makes it difficult to interpret these energies. The surrounding tubes screen the ionic charge very effectively; thereby the ion-ion interactions are strongly reduced, which explains, why narrow tubes store charge more effectively than wider one. These effects are stronger for gold than for graphite tubes. We define an effective image radius of a cylindrical tube, and calculate the image energy experienced by the ions. Fil: Mohammadzadeh, Leila. Universidad de Ulm; Alemania Fil: Goduljan, Aleksej. Universidad de Ulm; Alemania Fil: Juarez, Fernanda. Universidad de Ulm; Alemania Fil: Quaino, Paola Monica. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina Fil: Santos, Elizabeth del Carmen. Universidad de Ulm; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina Fil: Schmickler, Wolfgang. Universidad de Ulm; Alemania |
description |
We examine the insertion of alkali and halide ions into narrow nanotubes of graphite and gold by density functional theory (DFT). For tubes with diameters less than about 10 Åthe optimum position of the ion is in the center of the tube. Bader analysis and an analysis of the densities of states gave contradictory results for the charge on the halide ions, but we argue on physical grounds that they carry unit negative charge. We have calculated the energies of inserting the atoms into the tubes, where they are ionized. Because of the small system size the work function of the tubes changes during this process, which makes it difficult to interpret these energies. The surrounding tubes screen the ionic charge very effectively; thereby the ion-ion interactions are strongly reduced, which explains, why narrow tubes store charge more effectively than wider one. These effects are stronger for gold than for graphite tubes. We define an effective image radius of a cylindrical tube, and calculate the image energy experienced by the ions. |
publishDate |
2015 |
dc.date.none.fl_str_mv |
2015-04 |
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/11336/37622 Mohammadzadeh, Leila; Goduljan, Aleksej; Juarez, Fernanda; Quaino, Paola Monica; Santos, Elizabeth del Carmen; et al.; Nanotubes for charge storage - Towards an atomistic model; Pergamon-Elsevier Science Ltd; Electrochimica Acta; 162; 4-2015; 11-16 0013-4686 CONICET Digital CONICET |
url |
http://hdl.handle.net/11336/37622 |
identifier_str_mv |
Mohammadzadeh, Leila; Goduljan, Aleksej; Juarez, Fernanda; Quaino, Paola Monica; Santos, Elizabeth del Carmen; et al.; Nanotubes for charge storage - Towards an atomistic model; Pergamon-Elsevier Science Ltd; Electrochimica Acta; 162; 4-2015; 11-16 0013-4686 CONICET Digital CONICET |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.electacta.2014.12.031 info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0013468614024669 |
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 |
Pergamon-Elsevier Science Ltd |
publisher.none.fl_str_mv |
Pergamon-Elsevier Science Ltd |
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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1844614120998961152 |
score |
13.070432 |