Ab-Initio Study of Zigzag Single Wall Carbon Nanotubes
The present paper is a theoretical analysis of electronic and structural properties of single wall carbon nanotubes (SWCNTs). The ab-initio calculations were performed using SIESTA code employing norm conserving pseudopotential, where exchange correlation energies were obtained using local density approximation (LDA) and generalized gradient approximation (GGA) under PBE parameterization. The diameter dependency on the energy bandgap has been analysed. In our observations, the calculated energy band gap data for semiconducting zigzag SWCNT's are in good agreement with its other theoretical as well as experimental counterpart.
Keywords: CARBON NANOTUBE; DFT; ELECTRONIC STRUCTURE
Document Type: Research Article
Publication date: 01 August 2010
- Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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