Estudo teórico computacional das propriedades eletrônicas e nanoestruturas de carbono

Abstract

The purpose of this research is to examine the structural and electronic properties of one-dimensional (1D) and two-dimensional (2D) carbon nanostructures that were self-assembled from a newly experimentally synthesized molecular precursor. Density Functional Theory (DFT) is the foundation of the methodology used. This theory is implemented in the SIESTA software, which is especially useful for ab initio calculations in large systems. By taking into account electronic interactions, the analysis of the electronic properties was performed using the Born-Oppenheimer approximation. This approach simplified the complexity of the issue by characterizing the atomic nuclei as fixed and allowing the electrons to move around them. The simulation parameters were carefully based on experimental data and reviews of the scientific literature. The results obtained include the measurement of the density of electronic states and the quantification of the energy disparity, which explain the electronic behavior of the nanostructures examined. The analysis discussed showed that theoretical and computational approaches are effective in characterizing the electronic properties of carbon nanostructures. This allows a clearer understanding of their future applications, especially in developing fields such as spintronics