Adsorption of the nitrosamine and thionitrosamine molecules as carcinogen compounds on the BN and B3Al N nanotubes: A DFT study

Abstract

DFT calculations were performed to investigation of the influence of doping three atoms of aluminum on the electronic properties of the (4,0) zigzag boron nitride nanotube (BNNT). Also, adsorption properties of nitrosamine (NA) and thionitrosamine (TNA) molecules as carcinogen agents onto BN and BAl3N nanotubes were studied. The results show that the B3AlN nanotube is the most energetically favorable candidates for adsorption of these molecules. Also, B(B3Al)NNT/TNA complexes are more stable than B(B3Al)NNT/NA complexes. The HOMO–LUMO gap, electronic chemical potential (μ), hardness (ƞ), softness (S), the maximum amount of electronic charge (ΔNmax) and electrophilicity index (ω) for monomers and complexes in the gas and polar solvent phases were calculated. The results show that the conductivity and reactivity of BNNT increase by doping Al atoms instead of B atoms. Also, the interaction of NA and TNA molecules with BN and BAl3N nanotubes results in significant changes in the electronic properties of nanotubes. Based on the natural bond orbital (NBO) analysis, in all complexes charge transfer occurs from NA and TNA molecules to nanotubes. Theory of atoms in molecules (AIM) was applied to characterize the nature of interactions in nanotubes. It is predicted that, BN and B3AlN nanotubes can be used to as sensor for detection of NA and TNA molecules.