Abstract
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.
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