Electronic and structural properties of carbon nanotubes

Recent experimental developments have allowed the production of macroscopic amounts of single-shell graphitic carbon nanotubes with diameters on the order of 1 nm using techniques developed for fullerene synthesis. We have been actively pursuing theoretical investigations of the electronic and structural properties of these carbon nanotubes over the last several years. As part of our effort, we have carried out several studies of the electronic and structural properties of these materials using a first-principles local-density functional (LDF) method. This method calculates the total energy and the electronic structure using local Gaussian-type orbitals within a one-dimensional band structure approach, taking into account the helical symmetry of the carbon nanotubes. We briefly describe this approach, and discuss in detail the results for one-electron properties, conformational energetics, and optical properties of carbon nanotubes with diameters up to 2 nm