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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Principais autores:	Araújo, Roniel de Lima, Vasconcelos, Manoel Silva de, Barboza, Carlos Antonio, Lima Neto, José Xavier de, Albuquerque, Eudenilson Lins de, Fulco, Umberto Laino
Formato:	article
Idioma:	English
Publicado em:	Elsevier
Assuntos:	DFT Anhydrous orthorhombic L-threonine Electronic properties Optical properties Vibrational properties
Endereço do item:	https://repositorio.ufrn.br/jspui/handle/123456789/29916
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spelling	ri-123456789-299162023-02-02T18:45:01Z DFT calculations of the structural, electronic, optical and vibrational properties of anhydrous orthorhombic L-threonine crystals Araújo, Roniel de Lima Vasconcelos, Manoel Silva de Barboza, Carlos Antonio Lima Neto, José Xavier de Albuquerque, Eudenilson Lins de Fulco, Umberto Laino DFT Anhydrous orthorhombic L-threonine Electronic properties Optical properties Vibrational properties 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 2020-09-01T20:15:55Z 2020-09-01T20:15:55Z 2019 article 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. en Elsevier
institution	Repositório Institucional
collection	RI - UFRN
language	English
topic	DFT Anhydrous orthorhombic L-threonine Electronic properties Optical properties Vibrational properties
spellingShingle	DFT Anhydrous orthorhombic L-threonine Electronic properties Optical properties Vibrational properties Araújo, Roniel de Lima Vasconcelos, Manoel Silva de Barboza, Carlos Antonio Lima Neto, José Xavier de Albuquerque, Eudenilson Lins de Fulco, Umberto Laino DFT calculations of the structural, electronic, optical and vibrational properties of anhydrous orthorhombic L-threonine crystals
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
format	article
author	Araújo, Roniel de Lima Vasconcelos, Manoel Silva de Barboza, Carlos Antonio Lima Neto, José Xavier de Albuquerque, Eudenilson Lins de Fulco, Umberto Laino
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_sort	Araújo, Roniel de Lima
title	DFT calculations of the structural, electronic, optical and vibrational properties of anhydrous orthorhombic L-threonine crystals
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
publisher	Elsevier
publishDate	2020
url	https://repositorio.ufrn.br/jspui/handle/123456789/29916
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DFT calculations of the structural, electronic, optical and vibrational properties of anhydrous orthorhombic L-threonine crystals

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