Density functional theory investigation to surface modification of boron nitride nanotubes

We studied the boron nitride nanotube (BNNT) modification through pyrrole molecule properties by implementing B3LYP and M06-2X methods. The results of DFT show that the pyrrole molecule has a strong interaction with BNNT, showing that its adsorption onto the nanotube surface is corresponding to chemical functionalization. Also, after the chemical modification, density of states shows that there is a slight modification in the BNNT electronic properties. Furthermore, electrical conductivity of functionalized BNNT (f-BNNT) was increased compared to BNNT, which shows that an increase in the electron-donating nature of functional groups increases the functionalization energy. Maintaining the BNNT electronic properties along with the improved solubility gives us an idea that BNNT chemical modification through pyrrole can affect the way BNNTs are purified.