Comparison of computational methods in the electronic structure of carbon nanotubes of single walled (8,0)

Abstract

The carbon nanotubes have attracted much interest for their electronic properties which go from metallic to semiconducting behavior, depending both on diameter, number of layers and chirality. The value of their band gap is obviously a crucial point to be addressed because it enters in the nanbotube application as microelectronic devices. This work was developed through an estimate of the behavior of the electronic structure of carbon nanotubes of single walled (8,0) and the assessment of electrical conduction through various methodologies such as LSDA, B3PW91, B3LYP and HF ab initio methods and PM3 and AM1semi-empirical methods. The methods showed similarities with the geometrical parameters reported in the literature. The hybrid methods based on density functional generated a good approximation in the energy gap value of single-walled carbon nanotubes (8,0). Results will be presented.