A Study on Isolated Zigzag Single Wall ZnS Nanotubes Using Ab-Initio Pseudopotential Method

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Abstract:

The structural, energetic and electronic properties have been investigated for isolated (n 0) zigzag single wall ZnS nanotubes, where n = 4 to 10. The density functional theory (DFT) calculations were performed using the SIESTA ab-initio code. The exchange-correlation energy was approximated by the local density approximation (LDA). The norm-conserving pseudopotential has been used in the calculations. The Zn–S bond length in zigzag single wall ZnS nanotubes has been found to be shorter than the Zn–S bond length in bulk ZnS (1.34 Å). The structural parameters (Zn–S bond length and Zn–S–Zn, S–Zn–S bond angles) of zigzag ZnS nanotubes have been found to depend on their size. From the optimized geometry it has been found that the Zn and S atoms do not lie on the same curved surface. The curvature energies have also been calculated for these tubes. The calculated electronic band structure shows that all zigzag single wall ZnS nanotubes are semiconducting in nature and their energy band gap decreases with the increase in radius.

Keywords: DFT; LDA; NANOTUBES; PSEUDOPOTENTIAL; STRUCTURAL AND ELECTRONIC PROPERTIES

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jctn.2009.1029

Publication date: January 1, 2009

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  • 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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