Strong reactivity and electronic sensitivity of Au-decorated BC3 nanotubes toward the phenylpropanolamine drug

We explored the possible utilization of a pure BC3 nanotube and its Au-decorated form (Au@BCNT) for the detection of phenylpropanolamine (PHA) drug. All calculations were performed through TPSS functional using LANL2DZ basis set on the Au atom. For the remaining atoms, we used 6-311++G** basis set. PHA had a weak interaction with the pure BCNT and the binding energy (BE) was - 0.36 eV. PHA did not change the HOMO-LUMO gap and electrical resistivity of the pristine BCNT, and the sensing response is 9.7 at 298 K. PHA interacted via its hexagon with the Au atom and the BE was - 1.49 eV after the Au-decoration on BCNT. Subsequently, the sensing response dramatically improved to 524.6, which is attributed to a great charge transfer. The calculated recovery time was 1.03 s for the PHA desorption from the Au@BCNT surface, which was short. Hence, we can consider Au@BCNT a viable sensor to detect PHA.