Electronic and Work Function-Based Sensors for Acetylsalicylic Acid Based on the AlN and BN Nanoclusters: DFT Studies

Abstract

Using density functional theory calculations, we investigated the potential application of Al12N12 and B12N12 nanoclusters as an electronic or work function type sensor for acetylsalicylic acid (ASA) drug detection. The drug tends to be adsorbed on the surface of both AlN and BN clusters via its –COOH group with adsorption energies about − 62.8 and − 21.9 kcal/mol, respectively. The AlN nanocluster is neither electronic nor work function based sensor for ASA because of a low sensitivity, and a huge recovery time (~ 9.8 × 1038 s). But the response of BN nanocluster is completely different, and its electrical conductivity is largely increased in the presence of ASA drug due to the large stabilization of LUMO level. We concluded that the BN nanocluster may be a promising candidate to detect the ASA drug with a short recovery time about 109 s and a high electronic sensitivity. As the work function of the BN nanocluster is not affected by the ASA adsorption, it cannot be used as a work function type sensor.