An Ab initio Study on the Convergence of Electronic Properties of SiC Nanotubes

Authors

  • Kapil Adhikari Department of Physics, University of Texas at Arlington, Arlington
  • Asok K. Ray Department of Physics, University of Texas at Arlington, Arlington

DOI:

https://doi.org/10.3126/hj.v3i0.7309

Keywords:

Silicon carbide, Nanotube clusters, Hybrid density, unit cells

Abstract

Ab initio calculations of the electronic structures of silicon carbide (SiC) nanotubes represented by clusters are presented. The nanotube clusters of chiralities (3,3) and (5,5) are studied using the hybrid density functional B3LYP (Becke’s 3-parameter and the Lee-Yang-Parr exchange-correlation) and LANL2DZ (Los Alamos National Laboratory double ?) and 3-21G* basis sets. Evolution of electronic properties of silicon carbide (SiC) nanotubes (3, 3) and (5,5) with their length is discussed. The results suggest that the electronic properties of nanotubes change for short tubes of unit cells with lengths varying from 1 to 5. However, the properties do not seem to change significantly after this. Therefore, an infinite silicon carbide (SiC) nanotube can be approximated by a nanotube cluster of 5 unit cells.

The Himalayan Physics
Vol. 3, No. 3, July 2012
Page : 69-73

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Published

2013-01-01

How to Cite

Adhikari, K., & Ray, A. K. (2013). An Ab initio Study on the Convergence of Electronic Properties of SiC Nanotubes. Himalayan Physics, 3, 69–73. https://doi.org/10.3126/hj.v3i0.7309

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