Estudo de sistemas em escala nanoscópica utilizando aproximação DFTB

• Autor(a) principal: Fernandes, Jéssica de Oliveira
• Data de Publicação: 2022
• Tipo de documento: Trabalho de conclusão de curso
• Idioma: por
• Título da fonte: Repositório Institucional da UNESP
• Texto Completo: http://hdl.handle.net/11449/216628
• topic: Porous fullerenes; Física; Simulação (Computadores); Nanoestruturas; Fulerenos porosos; Fulerenos; DFTB; DFT

In this work we investigated the physical properties of macromolecules built in common fullerene architecture, C20 and C60. The building blocks used for the geometric structuring of the porous fullerenes were the repeater units of the two-dimensional structures: graphenylene (BPC) and porous graphene (PG). We used as a method the SCC-DFTB implemented through the software package widely used for quantum simulations, the DFTB+. Thus, it was possible to perform the geometric optimization of porous molecules and structures, determine the cohesion energy of systems and investigate the electronic properties of porous fullerenes from the determination of the HOMO and LUMO frontier molecular orbitals. Furthermore, we know that, due to the high porosity of these structures, there is interest in investigating the storage of atoms and molecules inside them. Therefore, properties such as the potential barrier for the encapsulation of the H2 molecule and the Si atom were studied, as well as the adsorption of these same elements by the macromolecules.