Advertisement

Russian Journal of Physical Chemistry A

, Volume 88, Issue 10, pp 1751–1756 | Cite as

Density functional study on the functionalization of BN nanotubes with nitramide

  • Jamal Kakemam
  • M. NoeiEmail author
Physical Chemistry of Nanoclusters and Nanomaterials

Abstract

Chemical functionalization of a boron nitride nanotube (BNNT) with nitramide molecule (H2NNO2) has been investigated using density functional theory. It was found that the molecule prefers to be adsorbed and dissociated on a diagonal B-N bond of the tube surface so that the -NH2 and -NO2 groups are attached on B and N atoms, releasing energy of 0.50 eV. The results show that the functionalized BNNT is more soluble than the pristine one which may render the chemical modification process to be an effective way for purification of the BNNTs. Depending on the cleavage behavior of nitramide on the tube, HOMO/LUMO gap of the system can be either decreased or increased while the chemically modified BNNT is still a semiconductor. Furthermore, the chemical functionalization results in hindered field emission in the tube by raising the potential barrier of the electron emission.

Keywords

boron nitride nanotube density functional theory adsorption 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    S. Iijima, Nature 354, 56 (1991).CrossRefGoogle Scholar
  2. 2.
    A. A. Kuzubov, M. N. Popov, A. S. Fedorov, and T. A. Kozhevnikova, Russ. J. Phys. Chem. A 82, 2117 (2008).CrossRefGoogle Scholar
  3. 3.
    N. I. Alekseev and N. A. Charykov, Russ. J. Phys. Chem. A 82, 2191 (2008).CrossRefGoogle Scholar
  4. 4.
    L. Liu, Y. Yang, and Y. Zhang, Physica E 24, 343 (2004).CrossRefGoogle Scholar
  5. 5.
    A. Ahmadi, J. Beheshtian, and N. L. Hadipour, Physica E 43, 1717 (2011).CrossRefGoogle Scholar
  6. 6.
    C. M. Lee, S. I. Choi, S. S. Choi, and S. H. Hong, Curr. Appl. Phys. 6, 166 (2006).CrossRefGoogle Scholar
  7. 7.
    E. Bengu and L. D. Marks, Phys. Rev. Lett. 86, 2385 (2001).CrossRefGoogle Scholar
  8. 8.
    S. Pal, S. R. C. Vivekchand, A. Govindaraj, and C. N. R. Rao, J. Mater. Chem. 17, 450 (2007).CrossRefGoogle Scholar
  9. 9.
    M. Burghard, Surf. Sci. Rep. 58, 1 (2005).Google Scholar
  10. 10.
    L. Meng, C. Fu, and Q. Lu, Prog. Natl. Sci. 19, 801 (2009).CrossRefGoogle Scholar
  11. 11.
    T. Ikuno, T. Sainsbury, D. Okawa, J. M. J. Frechet, and A. Zettl, Solid State Commun. 142, 643 (2007).CrossRefGoogle Scholar
  12. 12.
    X. Wu, W. An, and X. C. Zeng, J. Am. Chem. Soc. 128, 12001 (2006).CrossRefGoogle Scholar
  13. 13.
    X. J. Wu, J. L. Yang, J. G. Hou, and Q. S. Zhu, Phys. Rev. B 69, 153411 (2004).CrossRefGoogle Scholar
  14. 14.
    H. J. Xiang, J. L. Yang, J. G. Hou, and Q. S. Zhu, Appl. Phys. Lett. 87, 243113 (2005).CrossRefGoogle Scholar
  15. 15.
    Y. Li, Z. Zhou, and J. Zhao, Nanotechnology 19, 015202 (2008).CrossRefGoogle Scholar
  16. 16.
    L. Wang, C. Yi, H. Zou, J. Xu, and W. Xu, Mater. Chem. Phys. 127, 232 (2011).CrossRefGoogle Scholar
  17. 17.
    M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comp. Chem. 14, 1347 (1993).CrossRefGoogle Scholar
  18. 18.
    S. Tomić, B. Montanari, and N. M. Harrison, Physica E 40, 2125 (2008).CrossRefGoogle Scholar
  19. 19.
    Y. Yu, S. Yuan, J. Xu, and S. Wu, Russ. J. Phys. Chem. A 85, 1031 (2011).CrossRefGoogle Scholar
  20. 20.
    A. Ahmadi Peyghan, N. Hadipour, and Z. Bagheri, J. Phys. Chem. C 117, 2427 (2013).CrossRefGoogle Scholar
  21. 21.
    L. S. Karpushenkava and G. Y. Kabo, Russ. J. Phys. Chem. 82, 1170 (2008).CrossRefGoogle Scholar
  22. 22.
    J. Andzelm and C. Kolmel, J. Chem. Phys. 103, 9312 (1995).CrossRefGoogle Scholar
  23. 23.
    K. D. Bonin and V. V. Kresin, Electric-Dipole Polarizabilities of Atoms, Molecules, and Clusters (World Scientific, Singapore, 1997).CrossRefGoogle Scholar
  24. 24.
    E. Lewars, Computational Chemistry-Introduction to the Theory and Applications of Molecular and Quantum Mechanics (Kluwer Academic, Norwell, MA, 2003).Google Scholar

Copyright information

© Pleiades Publishing, Ltd. 2014

Authors and Affiliations

  1. 1.Mahabad BranchIslamic Azad UniversityMahabadIran
  2. 2.Department of Chemistry, Mahshahr BranchIslamic Azad UniversityMahshahrIran

Personalised recommendations