Propriedades eletrônicas e magnéticas de nanoflakes triangulares
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Data
2025-03-17
Autores
Fiorini Filho, Luciano
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Universidade Federal do Espírito Santo
Resumo
The scientific interest in finite triangular-shaped systems formed purely by carbon atoms (triangulenes or n-GRt) has been increasing since their theoretical con ception in the 1950s, gaining even more significance as such systems are synthesized and theorized as potential candidates for nanoelectronic devices. With this in mind, we employed the methodological tools of density functional theory (DFT), combined with the B3LYP exchange-correlation functional, to electronically characterize both triangular graphene systems and similarly shaped systems composed of silicon carbide (n-SiCt), a composition that shares some properties with n-GRt systems. These types of systems, in their ground state, exhibit a non-trivial magnetic moment, characterizing them as ferrimagnetic systems. caused by the imbalance between atomic sublattices that naturally occurs when the system has a triangular shape with zig-zag edges, as predicted by Lieb’s theorem. In this work, two methods for manipulating the total spin state of these systems will be presented. These methods include the application of electric and magnetic fields, as well as the adsorption of hydrogen atoms onto the flake to capture one of the unpaired electrons
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Estrutura eletrônica , DFT , Nanoflakes , Densidade de spin , Momento magnético , Electronic structure , Flakes , Spin density