DFT Study of the Stability and Electronic Properties of Ni-Doped Defected (6,0) and (8,0) Single-Walled Carbon Nanotubes

Autores
Orazi, Valeria; Ambrusi, Rubén Eduardo; Morelli, Alejandro; Juan, Alfredo; Marchetti, Jorge Mario
Año de publicación
2024
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The interaction of Ni with (6,0) and (8,0) zigzag carbon nanotube exterior surfaces containing two vacancies was studied using density functional theory (DFT). A two-vacancy defect was analysed in order to anchor Ni, and the pristine nanotube was also considered as a reference for each chirality. The adsorbed Ni stability and the nanotube’s geometry and electronic structure were analysed before and after the adsorption. We compared calculations performed using a general gradient functional with those conducted using two semi-classical dispersion methods to assess the van der Waals forces (PBE-D2 and PBE-D3). In addition, the inclusion of the Hubbard parameter for the correction of Ni d electron self-interaction energy was included, and we evaluated energy and electronic structure changes through atomic-level calculations. Adsorption energy, the density of states, and the charge distribution were obtained to establish the Ni binding on the defective nanotube’s dominating mechanisms. The effect of curvature and applied functional influence was also considered. Furthermore, a bonding analysis was performed to complement our comprehension of the interaction between Ni and the nanotube surfaces. The electronic results show that Ni-doped two-vacancy (6,0) and (8,0) carbon nanotubes can be applied for the development of low-resistance contact materials and spintronic devices, respectively.
Fil: Orazi, Valeria. 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. Universidad Nacional del Sur. Departamento de Ingeniería Eléctrica y de Computadoras; Argentina
Fil: Ambrusi, Rubén Eduardo. 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: Morelli, Alejandro. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Juan, Alfredo. 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: Marchetti, Jorge Mario. Norwegian University Of Life Sciences. Faculty Of Science And Technology.; Noruega. 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
Materia
SWCNT
VACANCY
Ni
ADSORPTION
DFT
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/263104
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling DFT Study of the Stability and Electronic Properties of Ni-Doped Defected (6,0) and (8,0) Single-Walled Carbon NanotubesOrazi, ValeriaAmbrusi, Rubén EduardoMorelli, AlejandroJuan, AlfredoMarchetti, Jorge MarioSWCNTVACANCYNiADSORPTIONDFThttps://purl.org/becyt/ford/2.10https://purl.org/becyt/ford/2https://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1https://purl.org/becyt/ford/2.5https://purl.org/becyt/ford/2The interaction of Ni with (6,0) and (8,0) zigzag carbon nanotube exterior surfaces containing two vacancies was studied using density functional theory (DFT). A two-vacancy defect was analysed in order to anchor Ni, and the pristine nanotube was also considered as a reference for each chirality. The adsorbed Ni stability and the nanotube’s geometry and electronic structure were analysed before and after the adsorption. We compared calculations performed using a general gradient functional with those conducted using two semi-classical dispersion methods to assess the van der Waals forces (PBE-D2 and PBE-D3). In addition, the inclusion of the Hubbard parameter for the correction of Ni d electron self-interaction energy was included, and we evaluated energy and electronic structure changes through atomic-level calculations. Adsorption energy, the density of states, and the charge distribution were obtained to establish the Ni binding on the defective nanotube’s dominating mechanisms. The effect of curvature and applied functional influence was also considered. Furthermore, a bonding analysis was performed to complement our comprehension of the interaction between Ni and the nanotube surfaces. The electronic results show that Ni-doped two-vacancy (6,0) and (8,0) carbon nanotubes can be applied for the development of low-resistance contact materials and spintronic devices, respectively.Fil: Orazi, Valeria. 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. Universidad Nacional del Sur. Departamento de Ingeniería Eléctrica y de Computadoras; ArgentinaFil: Ambrusi, Rubén Eduardo. 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: Morelli, Alejandro. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Juan, Alfredo. 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: Marchetti, Jorge Mario. Norwegian University Of Life Sciences. Faculty Of Science And Technology.; Noruega. 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; ArgentinaMDPI2024-12info: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/11336/263104Orazi, Valeria; Ambrusi, Rubén Eduardo; Morelli, Alejandro; Juan, Alfredo; Marchetti, Jorge Mario; DFT Study of the Stability and Electronic Properties of Ni-Doped Defected (6,0) and (8,0) Single-Walled Carbon Nanotubes; MDPI; Materials; 17; 24; 12-2024; 1-221996-1944CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.mdpi.com/1996-1944/17/24/6236info:eu-repo/semantics/altIdentifier/doi/10.3390/ma17246236info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:23:09Zoai:ri.conicet.gov.ar:11336/263104instacron: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 10:23:09.279CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv DFT Study of the Stability and Electronic Properties of Ni-Doped Defected (6,0) and (8,0) Single-Walled Carbon Nanotubes
title DFT Study of the Stability and Electronic Properties of Ni-Doped Defected (6,0) and (8,0) Single-Walled Carbon Nanotubes
spellingShingle DFT Study of the Stability and Electronic Properties of Ni-Doped Defected (6,0) and (8,0) Single-Walled Carbon Nanotubes
Orazi, Valeria
SWCNT
VACANCY
Ni
ADSORPTION
DFT
title_short DFT Study of the Stability and Electronic Properties of Ni-Doped Defected (6,0) and (8,0) Single-Walled Carbon Nanotubes
title_full DFT Study of the Stability and Electronic Properties of Ni-Doped Defected (6,0) and (8,0) Single-Walled Carbon Nanotubes
title_fullStr DFT Study of the Stability and Electronic Properties of Ni-Doped Defected (6,0) and (8,0) Single-Walled Carbon Nanotubes
title_full_unstemmed DFT Study of the Stability and Electronic Properties of Ni-Doped Defected (6,0) and (8,0) Single-Walled Carbon Nanotubes
title_sort DFT Study of the Stability and Electronic Properties of Ni-Doped Defected (6,0) and (8,0) Single-Walled Carbon Nanotubes
dc.creator.none.fl_str_mv Orazi, Valeria
Ambrusi, Rubén Eduardo
Morelli, Alejandro
Juan, Alfredo
Marchetti, Jorge Mario
author Orazi, Valeria
author_facet Orazi, Valeria
Ambrusi, Rubén Eduardo
Morelli, Alejandro
Juan, Alfredo
Marchetti, Jorge Mario
author_role author
author2 Ambrusi, Rubén Eduardo
Morelli, Alejandro
Juan, Alfredo
Marchetti, Jorge Mario
author2_role author
author
author
author
dc.subject.none.fl_str_mv SWCNT
VACANCY
Ni
ADSORPTION
DFT
topic SWCNT
VACANCY
Ni
ADSORPTION
DFT
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.10
https://purl.org/becyt/ford/2
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
https://purl.org/becyt/ford/2.5
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv The interaction of Ni with (6,0) and (8,0) zigzag carbon nanotube exterior surfaces containing two vacancies was studied using density functional theory (DFT). A two-vacancy defect was analysed in order to anchor Ni, and the pristine nanotube was also considered as a reference for each chirality. The adsorbed Ni stability and the nanotube’s geometry and electronic structure were analysed before and after the adsorption. We compared calculations performed using a general gradient functional with those conducted using two semi-classical dispersion methods to assess the van der Waals forces (PBE-D2 and PBE-D3). In addition, the inclusion of the Hubbard parameter for the correction of Ni d electron self-interaction energy was included, and we evaluated energy and electronic structure changes through atomic-level calculations. Adsorption energy, the density of states, and the charge distribution were obtained to establish the Ni binding on the defective nanotube’s dominating mechanisms. The effect of curvature and applied functional influence was also considered. Furthermore, a bonding analysis was performed to complement our comprehension of the interaction between Ni and the nanotube surfaces. The electronic results show that Ni-doped two-vacancy (6,0) and (8,0) carbon nanotubes can be applied for the development of low-resistance contact materials and spintronic devices, respectively.
Fil: Orazi, Valeria. 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. Universidad Nacional del Sur. Departamento de Ingeniería Eléctrica y de Computadoras; Argentina
Fil: Ambrusi, Rubén Eduardo. 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: Morelli, Alejandro. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Juan, Alfredo. 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: Marchetti, Jorge Mario. Norwegian University Of Life Sciences. Faculty Of Science And Technology.; Noruega. 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
description The interaction of Ni with (6,0) and (8,0) zigzag carbon nanotube exterior surfaces containing two vacancies was studied using density functional theory (DFT). A two-vacancy defect was analysed in order to anchor Ni, and the pristine nanotube was also considered as a reference for each chirality. The adsorbed Ni stability and the nanotube’s geometry and electronic structure were analysed before and after the adsorption. We compared calculations performed using a general gradient functional with those conducted using two semi-classical dispersion methods to assess the van der Waals forces (PBE-D2 and PBE-D3). In addition, the inclusion of the Hubbard parameter for the correction of Ni d electron self-interaction energy was included, and we evaluated energy and electronic structure changes through atomic-level calculations. Adsorption energy, the density of states, and the charge distribution were obtained to establish the Ni binding on the defective nanotube’s dominating mechanisms. The effect of curvature and applied functional influence was also considered. Furthermore, a bonding analysis was performed to complement our comprehension of the interaction between Ni and the nanotube surfaces. The electronic results show that Ni-doped two-vacancy (6,0) and (8,0) carbon nanotubes can be applied for the development of low-resistance contact materials and spintronic devices, respectively.
publishDate 2024
dc.date.none.fl_str_mv 2024-12
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/11336/263104
Orazi, Valeria; Ambrusi, Rubén Eduardo; Morelli, Alejandro; Juan, Alfredo; Marchetti, Jorge Mario; DFT Study of the Stability and Electronic Properties of Ni-Doped Defected (6,0) and (8,0) Single-Walled Carbon Nanotubes; MDPI; Materials; 17; 24; 12-2024; 1-22
1996-1944
CONICET Digital
CONICET
url http://hdl.handle.net/11336/263104
identifier_str_mv Orazi, Valeria; Ambrusi, Rubén Eduardo; Morelli, Alejandro; Juan, Alfredo; Marchetti, Jorge Mario; DFT Study of the Stability and Electronic Properties of Ni-Doped Defected (6,0) and (8,0) Single-Walled Carbon Nanotubes; MDPI; Materials; 17; 24; 12-2024; 1-22
1996-1944
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://www.mdpi.com/1996-1944/17/24/6236
info:eu-repo/semantics/altIdentifier/doi/10.3390/ma17246236
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv MDPI
publisher.none.fl_str_mv MDPI
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 13.070432

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