Efeito do campo magnético em um acoplado de grafeno e cobre : um estudo in silico
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Data
2025-04-02
Autores
Vanny, Alberto Soares
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Universidade Federal do Espírito Santo
Resumo
This dissertation is a theoretical study of the effect of a magnetic field on a coupled of graphene and copper, with the objective to separate the modeled nanostructures. Initially, 14 molecules of polycyclic aromatic hydrocarbons were evaluated as models to represent graphene nanostructures: benzene, naphthalene, anthracene, phenanthrene, pyrene, chrysene, benz[a]anthracene, tetracene, triphenylene, perylene, benzo[a]pyrene, benzo[e]pyrene, benzo[ghi]perylene, and coronene. Through computational analyses, properties such as energetic band gap, chemical potential (µ), chemical hardness (η), electronic occupation number (NOe), and theoretical Raman spectra were investigated. The results obtained were compared with experimental data from the literature, and coronene (Crn) was identified as the most suitable model to simulate graphene in theoretical studies. The Crn model was complexed with nanocrystals of copper (Cu) and nickel (Ni), metals commonly used in the production of graphene by the Chemical Vapor Deposition (CVD) method. The Crn/Cu coupled showed higher adsorption energy compared to the Crn/Ni coupled, indicating a weaker interaction between coronene and copper. Based on this result, the simulation of the magnetic field was performed only with the Crn/Cu coupled. Using the ORCA 5.0.4 software, computational calculations were performed with the B3LYP functional with the 6-31G* basis set, to simulate the application of magnetic fields with intensities varying from 0 T to 20 T. The results demonstrated that increasing the magnetic field in the Crn/Cu coupled leads to a significant increase in the adsorption energy between copper and graphene. This effect suggests that the application of magnetic fields can be a promising strategy to promote the controlled separation between graphene and copper, paving the way for the production of high-quality graphene monolayers with greater efficiency. This study contributes significantly to the understanding of the interaction between graphene and transition metals under the influence of magnetic fields. The results obtained provide valuable insights for the development of more efficient methods of separating graphene and copper, which can drive advances in the production of electronic devices and other graphene-based applications
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Palavras-chave
Grafeno , Cobre , Campo magnético , Química computacional , Teoria Funcional da Densidade (DFT) , Graphene , Magnetic field , Copper , Computational chemistry , Density functional Theory