Ab-Initio Study of Zigzag Single Wall Carbon Nanotubes

作者：Sharma U S^*; Srivastava Anurag; Verma U P

来源：Journal of Computational and Theoretical Nanoscience, 2010, 7(8): 1479-1481.

DOI：10.1166/jctn.2010.1507

• Carbon Nanotube
• DFT
• Electronic Structure

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.

• 出版日期2010-8