H Roohi - Department of Chemistry, University of Guilan, Rasht, P.O. Box ۴۱۹۳۸۳-۳۶۹۷, Iran
R Salehi - Department of Chemistry, University of Guilan, Rasht, P.O. Box ۴۱۹۳۸۳-۳۶۹۷, Iran

The study of the structural and electronic properties of ionic liquid functionalized boron nitride nanotubecan lead to the development of the applications of BNNTs, such as chemical and biological sensors.In the present work,functionalization of (8,0) zigzag single-walled boron nitride nanotube (BNNT) with [MTZ][X1-4] (X1-4 = BF4−, PF6−,TFO−, NTf2−) ionic liquids is explored at the M06-2X/6–31+G(d,p) level of theory. Four types functionalized BNNTs(A–D) were found on the potential energy surface of the interaction between [MTZ]+ and BNNT. The HOMO–LUMOgap, electronic chemical potential μ, hardness η and softness S for BNNT and different configurations of functionalizedBNNT were calculated. These results show that the functionalization of (8,0) zigzag BNNT results in significantchanges in the electronic properties of BNNT.

methyl 1,2,4 triazolium; single-walled boron nitride nanotube; Ionic liquid