Table of Contents
ISRN Nanotechnology
Volume 2012 (2012), Article ID 416417, 7 pages
http://dx.doi.org/10.5402/2012/416417
Research Article

The Electronic Properties of the Graphene and Carbon Nanotubes: Ab Initio Density Functional Theory Investigation

1Physics Department, Faculty of Sciences and Letters, Çukurova University, 01330 Adana, Turkey
2Electrical and Electronic Engineering Department, Faculty of Engineering, Mustafa Kemal University, 31040 Hatay, Turkey

Received 20 December 2011; Accepted 13 February 2012

Academic Editors: A. Hu, C. Y. Park, and D. K. Sarker

Copyright © 2012 Erkan Tetik et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

We examined the graphene and carbon nanotubes in 5 groups according to their structural and electronic properties by using ab initio density functional theory: zigzag (metallic and semiconducting), chiral (metallic and semiconducting), and armchair (metallic). We studied the structural and electronic properties of the 3D supercell graphene and isolated SWCNTs. So, we reported comprehensively the graphene and SWCNTs that consist of zigzag (6, 0) and (7, 0), chiral (6, 2) and (6, 3), and armchair (7, 7). We obtained the energy band graphics, band gaps, charge density, and density of state for these structures. We compared the band structure and density of state of graphene and SWCNTs and examined the effect of rolling for nanotubes. Finally, we investigated the charge density that consists of the 2D contour lines and 3D surface in the XY plane.