Propriedades estruturais, eletrônicas, ópticas e vibracionais do cristal ltreonina: simulações computacionais no formalismo DFT

Abstract

In this work we present a study of the structural, electronic, optical and vibrational properties of orthorhombic l-threonine crystals, obtained through computational simulations in the DFT formalism (Density Functional Theory), in which local density approximations (LDA-CAPZ) and Of the generalized gradient (GGA-PBE). L-threonine is an essential amino acid that plays an important role in biological systems, being the last of the 20 amino acids that make up the proteins to be identi ed. For the crystal l-threonine, the optimization of crystalline geometry, lattice parameters, angles and inter atomic distances, band structure, state-by-atom density, optical absorption, dielectric function, refractive index, optical conductivity, loss function, infrared spectrum and Raman. The new lattice parameters found are close to the experimental values. A direct band gap E = 5.06 eV and an indirect band gap E (X! S) = 4.91 eV were obtained in the electronic structure for GGA and LDA approaches, respectively. The analysis of the electron states density allowed to identify the contributions per atom for the states in valence and conduction bands from the optical properties it is possible to observe a sensitivity to the plane of incident light polarization 001. A good agreement was obtained between the vibrational spectra IR and Raman theoretical and experimental data of the crystal l-threonine.