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Comparison Study on the Electronic Structure of Smallest (2, 2) Carbon Nanotube by Ultra-Soft Pseudo-Potential and All-Electron Methods

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Abstract:

A detailed comparison between the results of ultra-soft pseudo-potential and all-electron approaches on the structure, total energy and electronic property of the smallest (2, 2) single walled carbon nanotube is performed. It is found that each approach can reach a second energy minimum if exchanging the used methods during the geometrical relaxation. One corresponds to the relaxed lattice constant c = 2.560 Å, another corresponds to the relaxed lattice constant c = 2.450 Å, but they are in different energy order. For (2, 2) single walled carbon nanotube with lattice constant c = 2.560 Å, band structures obtained from two methods both indicate a small energy gap existing near the Fermi level. However, both pseudo-potential and all-electron calculations indicate the vanishing of energy gap in the case of lattice constant c = 2.45 Å. Charge density analysis shows that different distribution in charge density along the tube axis and perpendicular to it conducts to the semiconductor and metallic behaviour.

Keywords: (2, 2) CARBON NANOTUBE; ALL-ELECTRON APPROACH; ELECTRONIC PROPERTY; ULTRA-SOFT PSEUDO-POTENTIAL

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jctn.2011.1903

Publication date: October 1, 2011

More about this publication?
  • 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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