Electronic structure of GaN nanotubes
Autor(a) principal: | |
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Data de Publicação: | 2017 |
Outros Autores: | , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1016/j.crci.2016.05.023 http://hdl.handle.net/11449/173196 |
Resumo: | Nanotube properties are strongly dependent on their structures. In this study, gallium nitride nanotubes (GaNNTs) are analyzed in armchair and zigzag conformations. The wurtzite GaN (0001) surface is used to model the nanotubes. Geometry optimization is performed at the PM7 semiempirical level, and subsequent single-point energy calculations are carried out via Hartree–Fock and B3LYP methods, using the 6-311G basis set. Semiempirical and ab initio methods are used to obtain strain energy, charge distribution, dipole moment, |HOMO-LUMO| gap energy, density of states and orbital contribution. The gap energy of the armchair structure is 3.82 eV, whereas that of the zigzag structure is 3.92 eV, in agreement with experimental data. |
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Electronic structure of GaN nanotubesAb initioDensity of statesDFTElectronic propertiesGallium nitride nanotubesOrbital contributionNanotube properties are strongly dependent on their structures. In this study, gallium nitride nanotubes (GaNNTs) are analyzed in armchair and zigzag conformations. The wurtzite GaN (0001) surface is used to model the nanotubes. Geometry optimization is performed at the PM7 semiempirical level, and subsequent single-point energy calculations are carried out via Hartree–Fock and B3LYP methods, using the 6-311G basis set. Semiempirical and ab initio methods are used to obtain strain energy, charge distribution, dipole moment, |HOMO-LUMO| gap energy, density of states and orbital contribution. The gap energy of the armchair structure is 3.82 eV, whereas that of the zigzag structure is 3.92 eV, in agreement with experimental data.Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)UEG Campus Anápolis de Ciências Exatas e Tecnológicas, Rodovia BR-153, Fazenda Barreiro do MeioUnesp IQ Departamento de Bioquímica e Tecnologia Química, Rua Francisco Degni, 55, QuitandinhaCBPF, Rua Dr. Xavier Sigaud, 150, UrcaUniversidade de Brasília Instituto de Química, CP 4478Unesp IQ Departamento de Bioquímica e Tecnologia Química, Rua Francisco Degni, 55, QuitandinhaCNPq: 306945/2015-0UEGUniversidade Estadual Paulista (Unesp)CBPFUniversidade de Brasília (UnB)Sodré, Johnathan M.Longo, Elson [UNESP]Taft, Carlton A.Martins, João B.L.dos Santos, José D.2018-12-11T17:04:06Z2018-12-11T17:04:06Z2017-02-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article190-196application/pdfhttp://dx.doi.org/10.1016/j.crci.2016.05.023Comptes Rendus Chimie, v. 20, n. 2, p. 190-196, 2017.1631-0748http://hdl.handle.net/11449/17319610.1016/j.crci.2016.05.0232-s2.0-849776298882-s2.0-84977629888.pdfScopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengComptes Rendus Chimie0,438info:eu-repo/semantics/openAccess2023-11-17T06:12:31Zoai:repositorio.unesp.br:11449/173196Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T17:57:28.500600Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Electronic structure of GaN nanotubes |
title |
Electronic structure of GaN nanotubes |
spellingShingle |
Electronic structure of GaN nanotubes Sodré, Johnathan M. Ab initio Density of states DFT Electronic properties Gallium nitride nanotubes Orbital contribution |
title_short |
Electronic structure of GaN nanotubes |
title_full |
Electronic structure of GaN nanotubes |
title_fullStr |
Electronic structure of GaN nanotubes |
title_full_unstemmed |
Electronic structure of GaN nanotubes |
title_sort |
Electronic structure of GaN nanotubes |
author |
Sodré, Johnathan M. |
author_facet |
Sodré, Johnathan M. Longo, Elson [UNESP] Taft, Carlton A. Martins, João B.L. dos Santos, José D. |
author_role |
author |
author2 |
Longo, Elson [UNESP] Taft, Carlton A. Martins, João B.L. dos Santos, José D. |
author2_role |
author author author author |
dc.contributor.none.fl_str_mv |
UEG Universidade Estadual Paulista (Unesp) CBPF Universidade de Brasília (UnB) |
dc.contributor.author.fl_str_mv |
Sodré, Johnathan M. Longo, Elson [UNESP] Taft, Carlton A. Martins, João B.L. dos Santos, José D. |
dc.subject.por.fl_str_mv |
Ab initio Density of states DFT Electronic properties Gallium nitride nanotubes Orbital contribution |
topic |
Ab initio Density of states DFT Electronic properties Gallium nitride nanotubes Orbital contribution |
description |
Nanotube properties are strongly dependent on their structures. In this study, gallium nitride nanotubes (GaNNTs) are analyzed in armchair and zigzag conformations. The wurtzite GaN (0001) surface is used to model the nanotubes. Geometry optimization is performed at the PM7 semiempirical level, and subsequent single-point energy calculations are carried out via Hartree–Fock and B3LYP methods, using the 6-311G basis set. Semiempirical and ab initio methods are used to obtain strain energy, charge distribution, dipole moment, |HOMO-LUMO| gap energy, density of states and orbital contribution. The gap energy of the armchair structure is 3.82 eV, whereas that of the zigzag structure is 3.92 eV, in agreement with experimental data. |
publishDate |
2017 |
dc.date.none.fl_str_mv |
2017-02-01 2018-12-11T17:04:06Z 2018-12-11T17:04:06Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1016/j.crci.2016.05.023 Comptes Rendus Chimie, v. 20, n. 2, p. 190-196, 2017. 1631-0748 http://hdl.handle.net/11449/173196 10.1016/j.crci.2016.05.023 2-s2.0-84977629888 2-s2.0-84977629888.pdf |
url |
http://dx.doi.org/10.1016/j.crci.2016.05.023 http://hdl.handle.net/11449/173196 |
identifier_str_mv |
Comptes Rendus Chimie, v. 20, n. 2, p. 190-196, 2017. 1631-0748 10.1016/j.crci.2016.05.023 2-s2.0-84977629888 2-s2.0-84977629888.pdf |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Comptes Rendus Chimie 0,438 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
190-196 application/pdf |
dc.source.none.fl_str_mv |
Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
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1808128878906966016 |