Investigation of the metformin drug-sensing mechanism on the decorated and pristine boron nitride semiconductor: ab-initio study

Abstract

First principle density functional theory has been used to study the molecular-level interaction of metformin (MF) drug on the pristine and Al-decorated boron nitride nanocones (BNNCs) with 240° disclination angles. The nature of intermolecular interactions between nanocones and MF has been described by using Wiberg bond index (WBI), natural bond orbital (NBO) and work function analyses. The adsorption energy of MF on the Al-decorated and pristine BNNCs were calculated about −19.85 and −4.39 kcal mol−1, respectively. Also, after MF adsorption, the E g value of Al-decorated BNNCs has reduced significantly about 42.65% and it corresponds to increasing electrical conductivity. Whereas the E g value of pristine BNNCs was reduced slightly after MF adsorption. It indicates that the Al-decorated BNNCs compared to the pristine state could be an appropriate candidate for MF detection and may be used in the electronic sensors. This result confirmed by WBI and NBO analyses. Furthermore, the work function of Al-decorated BNNCs is influenced by the MF adsorption and the work function of decorated and pristine BNNCs is reduced about 23.78% and 12.25%, respectively. In addition, in the Al-decorated BNNCs, the electrostatic and molecular interactions and formation Al–N bond play critical roles for the adsorption of MF. The nature of interactions between MF and BNNCs is noncovalent based on the WBI and NBO results. The Al-decorated BNNCs have also the advantage of short recovery time about 27.82 ms for desorption of MF at room temperature.