Título :	Descrição das características eletrônicas e dinâmicas do dímero e do óxido de nióbio do ponto de vista da simulação computacional
Autor :	Vale, Lucas Bezerra do
Orientador(es)::	Gargano, Ricardo
Coorientador(es)::	Carvalho, Cassius Marcellus Costa
Assunto::	Nióbio Curva de energia potencial Curva de energia potencial Propriedades eletrônicas
Fecha de publicación :	5-ago-2024
Data de defesa::	29-feb-2024
Citación :	VALE, Lucas Bezerra do. Descrição das características eletrônicas e dinâmicas do dímero e do óxido de nióbio do ponto de vista da simulação computacional. 2024. 82 f. il. Dissertação (Mestrado em Física) — Universidade de Brasília, Brasília, 2024.
Abstract:	Detailed and accurate theoretical and experimental knowledge of systems involving niobium (Nb), 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 ( X1Σ+g) and N b2 (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
metadata.dc.description.unidade:	Instituto de Física (IF)
Descripción :	Dissertação (mestrado em Física) — Universidade de Brasília, Brasília, 2024.
metadata.dc.description.ppg:	Programa de Pós-Graduação em Física
Aparece en las colecciones:	Teses, dissertações e produtos pós-doutorado

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