Unitermos: 1. Física do Estado Sólido; 2. Física do Estado Sólido -Defeitos estruturais; 3. Física do Estado Sólido -Propriedades estruturais e mecânicas; 4. Nanotecnologia -Nanotubos; 5. Simulação computacional -Teoria do funcional da densidade.
USP/IF/SBI-088/2009Dedico esta tese ao meu irmão Guilherme.
AbstractWe have investigated the influence of defects on structural, electronic and mechanical properties of single-walled carbon nanotubes (SWCNT), bundles of nanotubes and multi-walled carbon nanotubes (MWCNT). All our results were obtained with the first principles theory of total energy -Density Functional theory (DFT). We have investigated the structural properties of four defects in single-walled nanotubes:Stone-Wales (5577), monovacancy and two divacancies (585) and (555777). We show the behavior of the formation energy as a function of tube diameter for all structures. In this study, we have observed that divacancies have a stability reversal, when we compare the formation energies of these defects in nanotubes and graphene and, moreover, they are the most important defects in the modification of transport properties of SWCNT. We have studied the stability and transport properties of these systems. The defect 585 is less stable in graphene due to two breaks bonds in pentagons. We have observed that the 555777 becomes more stable than the 585, for armchair (zigzag) with a diameter of about 40Å (53Å), respectively.We have studied the structural and mechanics properties of bundles of carbon nanotubes with vacancy-vacancy defects, V 1 2 and V 2 2 . Due to carbon nanotube geometric structure these defects have lower formation energy than in graphene.These defects can form connections between the walls of this bunldes and we present how this imperfection can change the shear modulus of this nanotubes. We have also studied the barrier to form the connection with the method " Nudged Elastic Abstract vi