Banca de DEFESA: Lucas Bezerra do Vale

Uma banca de DEFESA de MESTRADO foi cadastrada pelo programa.
STUDENT : Lucas Bezerra do Vale
DATE: 29/02/2024
TIME: 14:30
LOCAL: Auditório do Instituto de Física - ICC centro
TITLE:

Description of the electronic and dynamic characteristics of the dimer and niobium oxide from the point of view of computational simulation.

KEY WORDS:

Niobium oxide (NbO), niobium dimer (Nb2 ), potential energy curve, molecular dynamics, electronic properties, thermodynamic properties

PAGES: 73
BIG AREA: Ciências Exatas e da Terra
AREA: Física
SUMMARY:

Detailed and accurate theoretical and experimental knowledge of systems involving niobium, such as niobium oxide (NbO) and niobium dimer (Nb2 ), is crucial for new technological applications involving o Nb can be unraveled. However, such studies are still very scarce in the literature. Therefore, the present work aims to accurately determine the electronic and dynamic properties of the systems NbO and Nb2 . In more detail, this study aims to obtain the potential energy curves, energies and rovibrational spectroscopic constants, lifetime, interaction energy decomposition, charge transfer and thermodynamic properties of NbO systems (X 1Σ + g) and Nb2 (X3Σ − g) in the ground state. To achieve this objective, accurate theoretical methods of both electronic structure (Multi-Reference Configuration Interaction and Multi-configurational self-consistent field methods with extensive basis functions) and molecular dynamics (via Discrete Variable Representation method). Through the results obtained, a good agreement was verified between the calculated properties (equilibrium distances, dissociation energies, and rovibrational spectroscopic constants) with the experimental data available in the literature. Furthermore, it was found that the two systems studied can be considered stable, even at high temperatures; that the largest contribution (82.39%) of the interaction energy of the NbO system was the induction term, while for the Nb2 system the electrostatic term was the most significant (61 .63%), suggesting a covalent nature for this system. Finally, for niobium oxide the greatest charge donation occurs from the niobium orbital to the antibonding orbital (BD*) of oxygen, and the dimerization of Nb2 is more spontaneous than that of the NbO system.

COMMITTEE MEMBERS:
Interno - 3272139 - ALEXANDRE CAVALHEIRO DIAS
Externo à Instituição - ALEXANDRE NAVES DE BRITO - ICMBIO
Interno - 407633 - DAVID LIMA AZEVEDO
Presidente - 1273560 - RICARDO GARGANO