DFT calculations of the structural, electronic, optical and vibrational properties of anhydrous orthorhombic L-threonine crystals
Autor(a) principal: | |
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Data de Publicação: | 2019 |
Outros Autores: | , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UFRN |
Texto Completo: | https://repositorio.ufrn.br/jspui/handle/123456789/29916 |
Resumo: | 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 |
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Araújo, Roniel de LimaVasconcelos, Manoel Silva deBarboza, Carlos AntonioLima Neto, José Xavier deAlbuquerque, Eudenilson Lins deFulco, Umberto Laino2020-09-01T20:15:55Z2020-09-01T20:15:55Z2019ARAÚJO, 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.ElsevierDFTAnhydrous orthorhombic L-threonineElectronic propertiesOptical propertiesVibrational propertiesDFT calculations of the structural, electronic, optical and vibrational properties of anhydrous orthorhombic L-threonine crystalsinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleThe 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 analyzedengreponame:Repositório Institucional da UFRNinstname:Universidade Federal do Rio Grande do Norte (UFRN)instacron:UFRNinfo:eu-repo/semantics/openAccessCC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; charset=utf-8914https://repositorio.ufrn.br/bitstream/123456789/29916/2/license_rdf4d2950bda3d176f570a9f8b328dfbbefMD52LICENSElicense.txtlicense.txttext/plain; charset=utf-81484https://repositorio.ufrn.br/bitstream/123456789/29916/3/license.txte9597aa2854d128fd968be5edc8a28d9MD53TEXTDFTCalculations_VASCONCELOS_2019.pdf.txtDFTCalculations_VASCONCELOS_2019.pdf.txtExtracted texttext/plain61156https://repositorio.ufrn.br/bitstream/123456789/29916/4/DFTCalculations_VASCONCELOS_2019.pdf.txte42ccc2a3e28a833e35278700efdbad3MD54THUMBNAILDFTCalculations_VASCONCELOS_2019.pdf.jpgDFTCalculations_VASCONCELOS_2019.pdf.jpgGenerated Thumbnailimage/jpeg1616https://repositorio.ufrn.br/bitstream/123456789/29916/5/DFTCalculations_VASCONCELOS_2019.pdf.jpg8817a215b910725bb95c46f995edfb1dMD55123456789/299162023-02-02 15:45:01.295oai:https://repositorio.ufrn.br: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Repositório de PublicaçõesPUBhttp://repositorio.ufrn.br/oai/opendoar:2023-02-02T18:45:01Repositório Institucional da UFRN - Universidade Federal do Rio Grande do Norte (UFRN)false |
dc.title.pt_BR.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 |
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.contributor.author.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 |
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.issued.fl_str_mv |
2019 |
dc.date.accessioned.fl_str_mv |
2020-09-01T20:15:55Z |
dc.date.available.fl_str_mv |
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.citation.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. |
dc.identifier.uri.fl_str_mv |
https://repositorio.ufrn.br/jspui/handle/123456789/29916 |
dc.identifier.issn.none.fl_str_mv |
2210-271X |
dc.identifier.doi.none.fl_str_mv |
10.1016/j.comptc.2019.112621. |
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. |
url |
https://repositorio.ufrn.br/jspui/handle/123456789/29916 |
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eng |
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eng |
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info:eu-repo/semantics/openAccess |
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openAccess |
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Elsevier |
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Elsevier |
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UFRN |
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UFRN |
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