Quantum chemical studies to functionalization of boron nitride nanotube (BNNT) as effective nanocarriers

Aniline molecule was used to modify the surface of a boron nitride nanotube (BNNT), and the effect of aniline surface modification on main electronic, structural, and energy properties was investigated by performing first-principles calculations through B3LYP and M06-2X methods. According to the noticeably high adsorption energy value of aniline on the BNNT, it can be concluded that a chemisorption is occurred and the aniline is functionalized on the BNNT. A significant change of electronic properties, considered by density of state analysis, shows that this parameter is not mainly affected by aniline functionalization. Contrarily, a significant change of electron conductivity resulting from aniline BNNT functionalization was observed, which is attributed to the donating property of aniline. Since commercial raw BNNTs contain impurities that may affect their bioactivity, functionalization was exploited to purify raw BNNTs by removing the amorphous boron and nitrogen layer on the BNNTs surface. The aniline modification of the BNNT can facilitate the purification of this 2D structure since the electronic properties are not affected while the solubility is strictly enhanced.