Mestrado em Física

URI Permanente para esta coleção

http://repositorio.ufes.br/handle/10/17494

Nível: Mestrado Acadêmico
Ano de início: 1992
Conceito atual na CAPES: 4
Ato normativo: Parecer CES/CNE nº 487/2018, homologado pela Port. MEC 609, publicado no DOU em 18/03/2019.
Periodicidade de seleção: Semestral
Área(s) de concentração: Física
Url do curso: https://fisica.ufes.br/pt-br/pos-graduacao/PPGFis/detalhes-do-curso?id=1508

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    Estrutura eletrônica de sistemas triangulares de carbono e nitreto de boro
    (Universidade Federal do Espírito Santo, 2024-06-03) Terroso, Carolina Jordoni; 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; Pansini, Fernando Néspoli Nassar ; https://orcid.org/0000-0001-8984-686X; http://lattes.cnpq.br/7331959117489023; Orientador2; https://orcid.org/; http://lattes.cnpq.br/; https://orcid.org/0000-0003-0856-5471; http://lattes.cnpq.br/6973934643706120; Souza, Fábio Arthur Leão de ; https://orcid.org/0000-0002-6158-7330; http://lattes.cnpq.br/1140962711692698; Scopel, Wanderlã Luis ; https://orcid.org/0000-0002-2091-8121; http://lattes.cnpq.br/1465127043013658; 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/
    Triangular carbon systems in single monolayer, also known as n-triangulenes (where n is the number of carbon rings at the base of the triangle), hold significant potential in nanoelectronics and spintronics applications due to their electronic structure and ground state multiplicity being dependent on the system’s size. However, controlling their high chemical reactivity at the edges, due to its zig-zag edge configuration, remains a challenge from an experimental standpoint. The strategy investigated in this study to address this characteristic is to create an insulating matrix of hexagonal boron nitride (h-BN) so that the triangulenes can be embedded in the h-BN structure, maintaining their electronic and magnetic properties. Given the size of the studied systems, the Density Functional Theory will be used in all electronic structure calculations. The results revealed that the formation of h-BN or carbon domains is equally possible, and the multiplicities of the ground state are determined solely by the carbon sites, regardless of their position, size, or whether the carbon islands are connected or not. Additionally, Lieb’s Theorem holds true in all cases when considering only the carbon sites, which can be a useful tool in determining the ground state spin of these systems
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    Estudo computacional de folhas de óxido de grafeno com variados graus de oxidação
    (Universidade Federal do Espírito Santo, 2025-10-14) Sabadini, Igor Broseguini; Co-orientador1; https://orcid.org; https://lattes.cnpq.br; Orientador1; https://orcid.org/; https://lattes.cnpq.br; https://orcid.org/0009-0000-7583-6919; https://lattes.cnpq.br; 1º membro da banca; https://orcid.org; https://lattes.cnpq.br; 2º membro da banca; https://orcid.org; https://lattes.cnpq.br; 3º membro da banca; https://orcid.org; https://lattes.cnpq.br
    Graphene and graphene oxide (GO) are materials that show important electronic properties for many applications, for example, in electrochemical, optical, and electronic devices. Although graphene is a difficult to synthesize, GO is, on the other hand, a fairly easy one, and it is possible to obtain graphene starting from GO. Graphene flakes with hydroxyl and epoxy functional groups were analyzed using quantum chemical methods (specifically, density functional theory). Also, the connections between the simulated 13C nuclear magnetic resonance (NMR) spectra and the structure of the system were searched. The study showed that the presence of the functional groups: (i) influences the emergence of peaks between 90 and 60 ppm in the NMR spectrum; (ii) shifts sp2 carbon peaks to the left of the NMR spectrum (increasing the average chemical shifts); (iii) and promotes the unification of 3 peaks in the sp2 carbon range that initially existed without the presence of the functional groups. It is shown that the obtained computational results have a good agreement with the NMR spectral changes observed in experiments of thermal reduction of GO