First-principle density functional study on Al decorated and pristine boron nitride nano-cones for sensing of dopamine by/through WBI, NBO and work function analyses

In the current study, dopamine (DA) drug interaction with the Al-decorated and the pristine boron nitride nano-cones (BNNCs) was investigated at the molecular level with 240° disclination angles by employing first-principles density functional theory. Wiberg bond index (WBI), natural bond orbital (NBO) and work function analyses were carried out to describe the nature of intermolecular interactions between DA and the nano-cones. The DA adsorption energy onto the Al-decorated and pristine BNNCs was computed to be about –23.02 and –5.79 kcal mol–1, respectively. Moreover, the Eg value associated with Al-decorated BNNCs reduced to a great extent by about 41.18% after the adsorption of DA, which correlates with increasing electrical conductivity. However, the Eg value associated with pristine BNNCs was decreased to a small degree. This shows that, unlike pristine BNNCs, the Al-decorated BNNCs could be used to detect DA and are ideal to be employed in electronic sensors. WBI and NBO analyses confirmed the result obtained here. In addition, the DA adsorption impacts on the work function associated with Al-decorated BNNCs, and the pristine and decorated BNNCs work function was decreased by about 21.71 and 10.61%, respectively. Besides, molecular and electrostatic interactions as well as the formation of Al–N bond are considered to have a critical role in the adsorption of DA in the Al-decorated BNNCs. According to WBI and NBO results, the nature of interactions between DA and BNNCs is noncovalent. Also, the short recovery time associated with the Al-decorated BNNCs, 16.43 ms, is considered to be an advantage for the DA desorption at room temperature.