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


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.


boron nitride nanotube density functional theory adsorption 


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© Pleiades Publishing, Ltd. 2014

Authors and Affiliations

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

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