Electronic Properties of Graphite and Single Walled Carbon Nanotubes- A DFT Study

Abstract

Density functional theory has been used to model graphite and single walled carbon nanotube. The results indicate that three dimensional graphite is a semi metal and two dimensional graphite is a semiconductor with zero gap. Density of states and band structure plots indicate that carbon nanotubes with chirality (10,10), (9,0) are metallic and (10,0) tube is semiconducting.