Ab Initio Study of the Electronic and Vibrational Properties of 1-nm-Diameter Single-Walled Nanotubes

The electronic structure, band gap, density of states of the (8,8), (14,0) and (12,3) single-walled carbon nanotubes by the SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) method in the framework density-functional theory (DFT) with the generalized gradients approximat...

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Detalles Bibliográficos
Autores: Marquina, Jesús, Power, Chrystian, González Gómez, Jesús Antonio|||0000-0002-0381-6393, Broto, Jean-Marc
Tipo de recurso: artículo
Fecha de publicación:2013
País:España
Institución:Universidad de Cantabria (UC)
Repositorio:UCrea Repositorio Abierto de la Universidad de Cantabria
Idioma:inglés
OAI Identifier:oai:repositorio.unican.es:10902/21953
Acceso en línea:http://hdl.handle.net/10902/21953
Access Level:acceso abierto
Palabra clave:Carbon Nanotubes
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spelling Ab Initio Study of the Electronic and Vibrational Properties of 1-nm-Diameter Single-Walled NanotubesMarquina, JesúsPower, ChrystianGonzález Gómez, Jesús Antonio|||0000-0002-0381-6393Broto, Jean-MarcCarbon NanotubesThe electronic structure, band gap, density of states of the (8,8), (14,0) and (12,3) single-walled carbon nanotubes by the SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) method in the framework density-functional theory (DFT) with the generalized gradients approximation (GGA) were studied. Also, we studied the vibrational properties of the (8,8) and (14,0) nanotubes. Only the calculated relaxed geometry for (12,3) nanotube show significant deviations from the ideal rolled graphene sheet configuration. The electronic transition energies of van Hove singularities were studied and compared with previous results. The calculated band structures, density of states and dispersion curves for all tubes were in good agreement with theoretical and experimental results.Scientific Research Pub.Universidad de Cantabria20132013-01-01journal articlehttp://purl.org/coar/resource_type/c_6501NAhttp://purl.org/coar/version/c_be7fb7dd8ff6fe43info:eu-repo/semantics/articlehttp://hdl.handle.net/10902/21953Advances in materials physics and chemistry, 2013, 3, p. 178-184reponame:UCrea Repositorio Abierto de la Universidad de Cantabriainstname:Universidad de Cantabria (UC)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2Attribution-NonCommercial 4.0 Internationalhttp://creativecommons.org/licenses/by-nc/4.0/info:eu-repo/semantics/openAccessoai:repositorio.unican.es:10902/219532026-06-02T12:39:31Z
dc.title.none.fl_str_mv Ab Initio Study of the Electronic and Vibrational Properties of 1-nm-Diameter Single-Walled Nanotubes
title Ab Initio Study of the Electronic and Vibrational Properties of 1-nm-Diameter Single-Walled Nanotubes
spellingShingle Ab Initio Study of the Electronic and Vibrational Properties of 1-nm-Diameter Single-Walled Nanotubes
Marquina, Jesús
Carbon Nanotubes
title_short Ab Initio Study of the Electronic and Vibrational Properties of 1-nm-Diameter Single-Walled Nanotubes
title_full Ab Initio Study of the Electronic and Vibrational Properties of 1-nm-Diameter Single-Walled Nanotubes
title_fullStr Ab Initio Study of the Electronic and Vibrational Properties of 1-nm-Diameter Single-Walled Nanotubes
title_full_unstemmed Ab Initio Study of the Electronic and Vibrational Properties of 1-nm-Diameter Single-Walled Nanotubes
title_sort Ab Initio Study of the Electronic and Vibrational Properties of 1-nm-Diameter Single-Walled Nanotubes
dc.creator.none.fl_str_mv Marquina, Jesús
Power, Chrystian
González Gómez, Jesús Antonio|||0000-0002-0381-6393
Broto, Jean-Marc
author Marquina, Jesús
author_facet Marquina, Jesús
Power, Chrystian
González Gómez, Jesús Antonio|||0000-0002-0381-6393
Broto, Jean-Marc
author_role author
author2 Power, Chrystian
González Gómez, Jesús Antonio|||0000-0002-0381-6393
Broto, Jean-Marc
author2_role author
author
author
dc.contributor.none.fl_str_mv Universidad de Cantabria
dc.subject.none.fl_str_mv Carbon Nanotubes
topic Carbon Nanotubes
description The electronic structure, band gap, density of states of the (8,8), (14,0) and (12,3) single-walled carbon nanotubes by the SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) method in the framework density-functional theory (DFT) with the generalized gradients approximation (GGA) were studied. Also, we studied the vibrational properties of the (8,8) and (14,0) nanotubes. Only the calculated relaxed geometry for (12,3) nanotube show significant deviations from the ideal rolled graphene sheet configuration. The electronic transition energies of van Hove singularities were studied and compared with previous results. The calculated band structures, density of states and dispersion curves for all tubes were in good agreement with theoretical and experimental results.
publishDate 2013
dc.date.none.fl_str_mv 2013
2013-01-01
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
NA
http://purl.org/coar/version/c_be7fb7dd8ff6fe43
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10902/21953
url http://hdl.handle.net/10902/21953
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution-NonCommercial 4.0 International
http://creativecommons.org/licenses/by-nc/4.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution-NonCommercial 4.0 International
http://creativecommons.org/licenses/by-nc/4.0/
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Scientific Research Pub.
publisher.none.fl_str_mv Scientific Research Pub.
dc.source.none.fl_str_mv Advances in materials physics and chemistry, 2013, 3, p. 178-184
reponame:UCrea Repositorio Abierto de la Universidad de Cantabria
instname:Universidad de Cantabria (UC)
instname_str Universidad de Cantabria (UC)
reponame_str UCrea Repositorio Abierto de la Universidad de Cantabria
collection UCrea Repositorio Abierto de la Universidad de Cantabria
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,198674

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