Chemical functionalization of single-walled boron nitride nanotube with 1,2,4 triazolium based ionic liquids
کد مقاله : 1229-PHYSCHEM20
نویسندگان:
1رویا صالحی *، 2حسین روحی
1دانشجو
2رئیس دانشکده ی علوم پایه-دانشگاه گیلان
چکیده مقاله:
The study of the structural and electronic properties of ionic liquid functionalized boron nitride nanotube can 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–LUMO gap, electronic chemical potential μ, hardness η and softness S for BNNT and different configurations of functionalized BNNT were calculated. These results show that the functionalization of (8,0) zigzag BNNT results in significant changes in the electronic properties of BNNT.
کلیدواژه ها:
methyl 1,2,4 triazolium; single-walled boron nitride nanotube; Ionic liquid
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