A THEORETICAL STUDY of TUNABLE IONIC LIQUIDS PHYSISORPTION on (8,0) ZIGZAG BORON NITRIDE NANOTUBES INTERFACE

The ONIOM calculations at the M06-2X/6-31+G(d): PM6 level of theory was performed to study the functionalization of (8,0) zigzag singlewalled boron nitride nanotube (BNNT) via the tunable ionic liquids (TAAILs) physisorption. In this paper, two different geometrical configurations of functionalized BNNTs (A (C) and B(D) series complexes) were found for non-covalent interaction between [para- Y-phenyl methyl imidazolium] [BF4] tunable aryl alkyl ionic liquids having substituents of Y1= CH3, Y2= H, Y3 = CHO ([X]1-3 = [Y1-3−PhMIM][BF4] TAAILs) and the corresponding cations ([X]1-3 = [Y1-3−PhMIM]+) with BNNT surface. The structural and electronic properties of IL···BNNT (cation···BNNT) complexes can be finely tuned by slight structural changes of the corresponding cations and anions in the ILs as well as type and size of the nanotubes. Our results show a strong interaction with minimal perturbation of the structural framework of specie involved in interaction. Electronic properties and global reactivity descriptors for primary BNNT and complexes were calculated. These results show that the functionalization of BNNT with the ILs and the corresponding cations is accompanied by a decrease in the energy gap, so that this decrease in the C and D series complexes is greater than that in the A and B one, and can predict that the conductivity of A3 and D3 complexes are greater than other complexes.