Computational Studies on Formation and Properties of Carbon Nanotubes

The discovery of lower dimensional forms of Carbon with unique mechanical and electronic properties has generated new possibilities in many areas of technology especially in nanotechnology. Recent emergence of some nanoscale device applications show how this potential is turning into a reality. Over the years, we have employed various levels of theory to study the structure and properties of carbon based materials for nanoscale applications. In this paper, we present two new theoretical studies. We present a study on the transition metal catalyzed growth of single wall carbon nanotubes. In the second study, we investigate the relation between mechanical deformation and excess charge in order to understand how introducing and controlling the charge at various locations might modify the mechanical and acoustical properties of carbon nanotubes. We demonstrate that introducing excess charges into single wall carbon nanotubes can lead mechanical deformations that do mechanical work. The results suggest a wide range for practical applications, such as NEMS, acoustic sensors and nanoactuators.