Density Functional Theory (DFT) Study Adsorptions On Single–Walled Carbon Nano Tube-A Review

Carbon nanotubes (CNTs) are one of the most significant achievements of nano-technology because of its important applications in the design of electronic nano-devices. The study of their properties is therefore important. In this study, Density Functional Theory (DFT) was used to investigate the adsorption of gas molecules on the surface of carbon nanotubes. Theoretical studies have found that this single-walled carbon nanotube has novel electronic properties, which can be semiconducting; optimization of a sample system includes relaxation of atoms to lower forces from other constituents on each atom. Calculations were carried out with Gaussian98 suite of programs at all-electron level .