Mohammad Zakarianezhad - Department of Chemistry, Payam Noor University, P. O. Box: ۷۸۱۵۷۵۳۶۱۳, Tehran, Iran

In the present study, the electronic and structural properties of BN(4,0) and BN(3Al)(4,0) nanotubes functionalized by Nitrosamin and Thionitrosamin functional groups have been studied by B3LYP hybrid density functional method using 6-311++G(d) basis set. Four types of complexes (BN…NA, BN…TNA, BN(3Al)…NA, BN(3Al)…TNA) were found in interaction of NH2NO and NH2NS with BN and BN(3Al) nanotubes. All complexes formed in the B side of nanotube are energetically more stable than the N side. The HOMO-LUMO gap, hardness (η), softness (Ѕ) and electrophilicity factor (ω) in both gas phase and in polar solvent have been calculated. Results indicate that the functionalized groups cause significant changes in the electronic properties of nanotubes. The conductivity of the nanotubes increases upon absorption of the NH2NO and NH2NS functional groups. The results obtained from natural bond orbital (NBO) analysis show that in all complexes, charge transfer takes place from NH2NO and NH2NS to BN and BN(3Al) nanotubes. Theory of atoms in molecules (AIM) was also applied to characterize B–N bond in nanotubes

Structural Properties, BN nanotube, Functionalization