Produção de nanofitas de grafeno a partir de nanotubos de carbono achatados

Abstract

In this thesis we studied the structutal, eletronic and magnetic properties of Fe- lled regular and at (8,0), (9,0), (6,6) and (7,7) carbon nanotubes. After the attening of these systems were subjected to hydrogenation and oxygenation. To investigate these properties we use rst principles calculations based on Density Functional Theory, implemented in SIESTA computer code. Our results show that the system Fe- lled at nanotube is stable, and this stability is caused by the interaction between the metal atoms and carbon atoms. We observed that the attening caused a misalignment of wire atoms and dimerization of the nanowire does not cause considerable changes in the distances between an atom and its neighbors. It was observed that when the systems (n, n) were underwent hydrogenation and oxygenation occurred the spontaneous formation of two nanoribbons with zigzag edges. When systems formed by (n, 0) CNT are subjected to hydrogenation and oxygenation, there is no spontaneous production of nanoribbons. Furthermore, it was found that systems formed by a metallic wire between nanoribbons are energetically more stable that systems formed by Fe- lled at (n,0) carbon nanotubes.