Calculations based on the density functional theory have been used to investigate the reactivity of boron nitride nanocones (BNNCs) to toluene gas. The adsorption energy for the toluene gas was calculated about −19.67 kcal/mol and based on this parameter, BNNCs are promising compounds for the detection of toluene gas. Furthermore, after adsorption of toluene gas the HOMO-LUMO gap of BNNCs was decrease significantly (from 4.59 to 3.25 eV), as a results, the electrical conductivity has also increased and it indicates that the BNNCs could be an appropriate electrical sensor for toluene gas. In addition, the work function of BNNCs is influenced by the toluene gas adsorption, which substantially alters the field emission electron current from its surface and reveals that it could also be a work function based sensor for the detection of toluene. The BNNCs have also the advantage of short recovery time about 3.10 ms for desorption of toluene gas.

基于密度泛函理论的计算已用于研究氮化硼纳米锥（BNNC）与甲苯气体的反应性。计算出的甲苯气体吸附能约为-19.67 kcal / mol，基于该参数，BNNCs是用于检测甲苯气体的有前途的化合物。此外，吸附了甲苯气体后，BNNCs的HOMO-LUMO间隙显着减小（从4.59到3.25 eV），结果，电导率也增加了，这表明BNNCs可能是适合甲苯气体的电传感器。 。另外，BNNCs的功函数受甲苯气体吸附的影响，这大大改变了其表面的场发射电子电流，并揭示了它也可能是用于检测甲苯的基于功函数的传感器。