Física

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http://repositorio.ufes.br/handle/10/17492
Programa de Pós-Graduação em Física

Centro: CCE
Telefone: (27) 4009 2488
URL do programa: http://www.fisica.ufes.br/pos-graduacao/PPGFis

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    Conjuntos de bases ZORA de qualidades 5 e 6 zeta de valência para o hidrogênio até o argônio : aplicação em cálculos de propriedades atômicas e moleculares
    (Universidade Federal do Espírito Santo, 2024-08-23) Sampaio, Gabriel Rodrigues do Carmo; Co-orientador1; https://orcid.org/; http://lattes.cnpq.br/; Co-orientador2; https://orcid.org/; http://lattes.cnpq.br/; Co-orientador3; https://orcid.org/; http://lattes.cnpq.br/; Co-orientador4; ID do co-orientador4; Lattes do co-orientador4; Orientador1; https://orcid.org/; http://lattes.cnpq.br/; Orientador2; https://orcid.org/; http://lattes.cnpq.br/; https://orcid.org/; http://lattes.cnpq.br/; 1º membro da banca; https://orcid.org/; http://lattes.cnpq.br/; 2º membro da banca; https://orcid.org/; http://lattes.cnpq.br/; 3º membro da banca; https://orcid.org/; http://lattes.cnpq.br/; 4º membro da banca; http://lattes.cnpq.br/; 5º membro da banca; https://orcid.org/; http://lattes.cnpq.br/; 6º membro da banca; https://orcid.org/; http://lattes.cnpq.br/; 7º membro da banca; https://orcid.org/; http://lattes.cnpq.br/
    All-electron basis sets of quintuple and sextuple zeta valence qualities plus polarization functions (5ZP and 6ZP) for the elements from H to Ar, to be used together with the zero-order regular approximation (ZORA), have been developed. To describe electrons distant from the nuclei, diffuse functions were added to the 6ZP non-relativistic set, giving rise to the set designated as augmented 6ZP (A6ZP). A5ZP-ZORA, A6ZP-ZORA, and A6ZP-DKH (Douglas–Kroll–Hess) basis set were also generated. In order to have a better description of some molecular properties, 𝑑-functions with high exponents were added to the ZORA basis sets for the elements of the second-row. Using these basis sets together with the Coupled-Cluster method, ionization energies and static mean dipole polarizabilities of some atoms and geometric parameters, harmonic vibrational frequencies, atomization energies, and electric dipole moments of a set of molecules were calculated and compared with recommended and experimental values found in the literature. The performances of the ZORA and DKH Hamiltonians were evaluated.All-electron basis sets of quintuple and sextuple zeta valence qualities plus polarization functions (5ZP and 6ZP) for the elements from H to Ar, to be used together with the zero-order regular approximation (ZORA), have been developed. To describe electrons distant from the nuclei, diffuse functions were added to the 6ZP non-relativistic set, giving rise to the set designated as augmented 6ZP (A6ZP). A5ZP-ZORA, A6ZP-ZORA, and A6ZP-DKH (Douglas–Kroll–Hess) basis set were also generated. In order to have a better description of some molecular properties, 𝑑-functions with high exponents were added to the ZORA basis sets for the elements of the second-row. Using these basis sets together with the Coupled-Cluster method, ionization energies and static mean dipole polarizabilities of some atoms and geometric parameters, harmonic vibrational frequencies, atomization energies, and electric dipole moments of a set of molecules were calculated and compared with recommended and experimental values found in the literature. The performances of the ZORA and DKH Hamiltonians were evaluated
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    Intercalação de lítio na heteroestrutura Janus WSSe/Siliceno
    (Universidade Federal do Espírito Santo, 2024-02-06) Cintra, Gabriel Borelli; Co-orientador1; https://orcid.org/; http://lattes.cnpq.br/; Co-orientador2; https://orcid.org/; http://lattes.cnpq.br/; Co-orientador3; https://orcid.org/; http://lattes.cnpq.br/; Co-orientador4; ID do co-orientador4; Lattes do co-orientador4; Orientador1; https://orcid.org/; http://lattes.cnpq.br/; Orientador2; https://orcid.org/; http://lattes.cnpq.br/; https://orcid.org/; http://lattes.cnpq.br/; 1º membro da banca; https://orcid.org/; http://lattes.cnpq.br/; 2º membro da banca; https://orcid.org/; http://lattes.cnpq.br/; 3º membro da banca; https://orcid.org/; http://lattes.cnpq.br/; 4º membro da banca; http://lattes.cnpq.br/; 5º membro da banca; https://orcid.org/; http://lattes.cnpq.br/; 6º membro da banca; https://orcid.org/; http://lattes.cnpq.br/; 7º membro da banca; https://orcid.org/; http://lattes.cnpq.br/
    In this dissertation, a theoretical study is presented through computer simulations based on the density functional theory (DFT) to investigate the electronic and structural properties of the WSSe/Silicene heterostructure and its applicability as an electrode for a lithium ion battery. To achieve this, the lithium interaction with each monolayer was examined, indicating a symbiotic relationship in the formation of the heterostructure, resulting in electronic and structural characteristics conducive to energy storage. The conducted calculations reveal that (1) the formation of the heterostructure is an exothermic process, yielding a conductive material, (2) lithium adsorption is energetically favorable with binding energies on the order of 3.0 eV for the heterostructure, exhibiting a metallic character in the obtained structure, (3) the energy barrier for ion diffusion is on the order of 0.34 eV, (4) the open-circuit voltage measured with ion concentration variation ranged from 1.29 to 1.02 V, decreasing with increasing concentration. Based on the obtained results, the studied heterostructure possesses suitable characteristics for an anode material