Banca de DEFESA: JOSÉ ROBSON DA COSTA VENÂNCIO

Uma banca de DEFESA de DOUTORADO foi cadastrada pelo programa.
STUDENT : JOSÉ ROBSON DA COSTA VENÂNCIO
DATE: 27/10/2023
TIME: 09:00
LOCAL: Instituto de Física (remoto)
TITLE:

DFT study of electronic, optical and vibrational properties of the dansyl-chloride orthorhombic crystal

KEY WORDS:

DFT, Dansyla Chloride, Electronic, Optical, Vibration and Thermodynamic Properties

PAGES: 113
BIG AREA: Ciências Exatas e da Terra
AREA: Física
SUMMARY:

Many researches are related to the use of organic compounds markers by dansyl chloride (DNS-Cl), which can be a flexible and sensitive means for fluorescence detection. Widely used in areas such as pharmacology, toxicology, organic synthesis and biochemistry. There are no reports on the theoretical study of the DNS-Cl molecule in crystalline form. The crystal structure of DNS-Cl was calculated and analyzed to the following structural properties, electronic, optical and normal modes of vibration, infrared and Raman spectra, as well as thermodynamic properties. It is investigated by simulation using first principle calculations in one approach pseudopotential within the formalism of density functional theory (DFT). We consider the generalized gradient approximation with dispersion correction (GGA + TS) and the local density approximation (LDA-CAPZ) implemented in the CASTEP code. In the calculation of the band structure, a direct gap of 1.83 eV for GGA + TS and a direct gap of 1.73 eV for LDA was found. Optical properties were calculated considering the polarization along the 100, 010, 001 direction and for a polycrystalline sample. Infrared spectra and Raman thermodynamic properties were also obtained and analyzed. The crystal has characteristics of a semiconductor material proven by the band structure, if synthesized with great potential in organic crystal applications, or placed in the crystallographic data blank used as a reference for future research on the studied crystal structure.

COMMITTEE MEMBERS:
Presidente - 1120933 - MARCELO LEITE LYRA
Externo(a) à Instituição - NILTON FERREIRA FRAZÃO - UFCG
Externo(a) à Instituição - RONIEL DE LIMA ARAUJO
Externo(a) à Instituição - Umberto Laino Fulco - UFRN
Interno(a) - 2580000 - VINICIUS MANZONI VIEIRA
Interno(a) - 2657132 - WANDEARLEY DA SILVA DIAS