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

dc.creatorAraújo, Roniel de Lima
dc.creatorVasconcelos, Manoel Silva de
dc.creatorBarboza, Carlos Antonio
dc.creatorLima Neto, José Xavier de
dc.creatorAlbuquerque, Eudenilson Lins de
dc.creatorFulco, Umberto Laino
dc.date2020-09-01T20:15:55Z
dc.date2020-09-01T20:15:55Z
dc.date2019
dc.identifierARAÚJO, 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.identifier2210-271X
dc.identifierhttps://repositorio.ufrn.br/jspui/handle/123456789/29916
dc.identifier10.1016/j.comptc.2019.112621.
dc.descriptionThe 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
dc.languageen
dc.publisherElsevier
dc.subjectDFT
dc.subjectAnhydrous orthorhombic L-threonine
dc.subjectElectronic properties
dc.subjectOptical properties
dc.subjectVibrational properties
dc.titleDFT calculations of the structural, electronic, optical and vibrational properties of anhydrous orthorhombic L-threonine crystals
dc.typearticle


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