DFT calculations of the structural, electronic, optical and vibrational properties of anhydrous orthorhombic L-threonine crystals

The structural, electronic, optical, vibrational and thermodynamic properties of the anhydrous orthorhombic L-threonine crystals are investigated by ab initio simulation using a pseudopotential approach within the density functional theory (DFT) method. We have considered both the generalized gradie...

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Autores: Araújo, Roniel de Lima, Vasconcelos, Manoel Silva de, Barboza, Carlos Antonio, Lima Neto, José Xavier de, Albuquerque, Eudenilson Lins de, Fulco, Umberto Laino
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2019
País:Brasil
Institución:Universidade Federal do Rio Grande do Norte (UFRN)
Repositorio:Repositório Institucional da UFRN
Idioma:inglés
OAI Identifier:oai:repositorio.ufrn.br:123456789/29916
Acceso en línea:https://repositorio.ufrn.br/jspui/handle/123456789/29916
Access Level:acceso abierto
Palabra clave:DFT
Anhydrous orthorhombic L-threonine
Electronic properties
Optical properties
Vibrational properties
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spelling DFT calculations of the structural, electronic, optical and vibrational properties of anhydrous orthorhombic L-threonine crystalsDFTAnhydrous orthorhombic L-threonineElectronic propertiesOptical propertiesVibrational propertiesThe structural, electronic, optical, vibrational and thermodynamic properties of the anhydrous orthorhombic L-threonine crystals are investigated by ab initio simulation using a pseudopotential approach within the density functional theory (DFT) method. We have considered both the generalized gradient approximation with dispersion correction (GGA+TS) and the local density approximation (LDA), respectively, as our exchange functionals. Within the GGA+TS calculations, an excellent agreement between the measured X-ray and our theoretical unit cell parameters was obtained, with deviations ∆a, ∆b, ∆c of -0.08 ˚A, 0.12 ˚A, and 0.01 ˚A, respectively, for an 830 eV cutoff energy. Besides, a direct-band gap E(Γ → Γ)=5.06 eV, was found in agreement with the experimental 4.96 eV result. The optical properties have been calculated considering [001] as the incidence direction of polarization of the incident light. The normal vibration’s modes, the infrared and Raman spectra of L-threonine, as well as the thermodynamic properties were also obtained and analyzedElsevier2020-09-01T20:15:55Z2020-09-01T20:15:55Z2019info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleARAÚJO, Roniel L.; VASCONCELOS, Manoel S.; BARBOZA, Carlos A.; LIMA NETO, José X.; ALBUQUERQUE, Eudenilson L.; FULCO, Umberto L.. DFT calculations of the structural, electronic, optical and vibrational properties of anhydrous orthorhombic L-threonine crystals. Computational and Theoretical Chemistry, [s.l.], v. 1170, p. 112621, dez. 2019. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S2210271X19303172?via%3Dihub. Acesso em: 27 ago. 2020. http://dx.doi.org/10.1016/j.comptc.2019.112621.2210-271Xhttps://repositorio.ufrn.br/jspui/handle/123456789/2991610.1016/j.comptc.2019.112621.ark:/41046/001300001xhj8engreponame:Repositório Institucional da UFRNinstname:Universidade Federal do Rio Grande do Norte (UFRN)instacron:UFRNinfo:eu-repo/semantics/openAccessAraújo, Roniel de LimaVasconcelos, Manoel Silva deBarboza, Carlos AntonioLima Neto, José Xavier deAlbuquerque, Eudenilson Lins deFulco, Umberto Laino2023-02-02T18:45:01Zoai:repositorio.ufrn.br:123456789/29916Repositório InstitucionalPUBhttp://repositorio.ufrn.br/oai/repositorio@bczm.ufrn.bropendoar:2023-02-02T18:45:01Repositório Institucional da UFRN - Universidade Federal do Rio Grande do Norte (UFRN)false
dc.title.none.fl_str_mv DFT calculations of the structural, electronic, optical and vibrational properties of anhydrous orthorhombic L-threonine crystals
title DFT calculations of the structural, electronic, optical and vibrational properties of anhydrous orthorhombic L-threonine crystals
spellingShingle DFT calculations of the structural, electronic, optical and vibrational properties of anhydrous orthorhombic L-threonine crystals
Araújo, Roniel de Lima
DFT
Anhydrous orthorhombic L-threonine
Electronic properties
Optical properties
Vibrational properties
title_short DFT calculations of the structural, electronic, optical and vibrational properties of anhydrous orthorhombic L-threonine crystals
title_full DFT calculations of the structural, electronic, optical and vibrational properties of anhydrous orthorhombic L-threonine crystals
title_fullStr DFT calculations of the structural, electronic, optical and vibrational properties of anhydrous orthorhombic L-threonine crystals
title_full_unstemmed DFT calculations of the structural, electronic, optical and vibrational properties of anhydrous orthorhombic L-threonine crystals
title_sort DFT calculations of the structural, electronic, optical and vibrational properties of anhydrous orthorhombic L-threonine crystals
dc.creator.none.fl_str_mv Araújo, Roniel de Lima
Vasconcelos, Manoel Silva de
Barboza, Carlos Antonio
Lima Neto, José Xavier de
Albuquerque, Eudenilson Lins de
Fulco, Umberto Laino
author Araújo, Roniel de Lima
author_facet Araújo, Roniel de Lima
Vasconcelos, Manoel Silva de
Barboza, Carlos Antonio
Lima Neto, José Xavier de
Albuquerque, Eudenilson Lins de
Fulco, Umberto Laino
author_role author
author2 Vasconcelos, Manoel Silva de
Barboza, Carlos Antonio
Lima Neto, José Xavier de
Albuquerque, Eudenilson Lins de
Fulco, Umberto Laino
author2_role author
author
author
author
author
dc.subject.por.fl_str_mv DFT
Anhydrous orthorhombic L-threonine
Electronic properties
Optical properties
Vibrational properties
topic DFT
Anhydrous orthorhombic L-threonine
Electronic properties
Optical properties
Vibrational properties
description The structural, electronic, optical, vibrational and thermodynamic properties of the anhydrous orthorhombic L-threonine crystals are investigated by ab initio simulation using a pseudopotential approach within the density functional theory (DFT) method. We have considered both the generalized gradient approximation with dispersion correction (GGA+TS) and the local density approximation (LDA), respectively, as our exchange functionals. Within the GGA+TS calculations, an excellent agreement between the measured X-ray and our theoretical unit cell parameters was obtained, with deviations ∆a, ∆b, ∆c of -0.08 ˚A, 0.12 ˚A, and 0.01 ˚A, respectively, for an 830 eV cutoff energy. Besides, a direct-band gap E(Γ → Γ)=5.06 eV, was found in agreement with the experimental 4.96 eV result. The optical properties have been calculated considering [001] as the incidence direction of polarization of the incident light. The normal vibration’s modes, the infrared and Raman spectra of L-threonine, as well as the thermodynamic properties were also obtained and analyzed
publishDate 2019
dc.date.none.fl_str_mv 2019
2020-09-01T20:15:55Z
2020-09-01T20:15:55Z
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 ARAÚJO, Roniel L.; VASCONCELOS, Manoel S.; BARBOZA, Carlos A.; LIMA NETO, José X.; ALBUQUERQUE, Eudenilson L.; FULCO, Umberto L.. DFT calculations of the structural, electronic, optical and vibrational properties of anhydrous orthorhombic L-threonine crystals. Computational and Theoretical Chemistry, [s.l.], v. 1170, p. 112621, dez. 2019. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S2210271X19303172?via%3Dihub. Acesso em: 27 ago. 2020. http://dx.doi.org/10.1016/j.comptc.2019.112621.
2210-271X
https://repositorio.ufrn.br/jspui/handle/123456789/29916
10.1016/j.comptc.2019.112621.
dc.identifier.dark.fl_str_mv ark:/41046/001300001xhj8
identifier_str_mv ARAÚJO, Roniel L.; VASCONCELOS, Manoel S.; BARBOZA, Carlos A.; LIMA NETO, José X.; ALBUQUERQUE, Eudenilson L.; FULCO, Umberto L.. DFT calculations of the structural, electronic, optical and vibrational properties of anhydrous orthorhombic L-threonine crystals. Computational and Theoretical Chemistry, [s.l.], v. 1170, p. 112621, dez. 2019. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S2210271X19303172?via%3Dihub. Acesso em: 27 ago. 2020. http://dx.doi.org/10.1016/j.comptc.2019.112621.
2210-271X
10.1016/j.comptc.2019.112621.
ark:/41046/001300001xhj8
url https://repositorio.ufrn.br/jspui/handle/123456789/29916
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFRN
instname:Universidade Federal do Rio Grande do Norte (UFRN)
instacron:UFRN
instname_str Universidade Federal do Rio Grande do Norte (UFRN)
instacron_str UFRN
institution UFRN
reponame_str Repositório Institucional da UFRN
collection Repositório Institucional da UFRN
repository.name.fl_str_mv Repositório Institucional da UFRN - Universidade Federal do Rio Grande do Norte (UFRN)
repository.mail.fl_str_mv repositorio@bczm.ufrn.br
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score 15,300724

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