Estrutura eletrônica de nanotubos híbridos BxCyNz

Abstract

The work in question was dedicated to study some carbon nanotubes, more specifically, those that are purposely doped, which means that impurities are placed, and these are Boron and Nitrogen atoms. The purpose of placing these impurities is just to see how the properties of these nanotubes will change. To perform the dopings and verify these changes, computational programs were used, and these were Jmol and SIESTA, which were essential for data obtaining. Jmol was important for the doping of the tubes, since we had the carbon nanotube models ready, but we wanted to introduce impurities in order to modify them to our objective, in order to to insert boron and nitrogen atoms, building small islands inside these nanotubes with these atoms. After performing this application of impurities, we present our structure to the SIESTA program, where the nanotubes were subjected to processes described by consistent theories in physics, such as the Density Functional Theory, which will be described later, and after a long period, depending on the calculation we are submitting and the complexity of the structure in mention, we get the results. After obtaining the results, we proceeded to the interpretation of the data, what they meant and what they told us about the electronic properties of these nanotubes. We realize that doping indeed influences the band structure of the nanotubes, although there is not a clear corresponding relation between the island size and the radius of these nanostructures.