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

作者：Thakur Vikas^*; Bisht P S; Verma U P; Ram P Raja

来源：Journal of Computational and Theoretical Nanoscience, 2009, 6(1): 212-215.

DOI：10.1166/jctn.2009.1029

• Nanotubes
• Structural and Electronic Properties
• DFT
• LDA
• Pseudopotential

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 angstrom). 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.

• 出版日期2009-1