Gamma-butyrolactone drug detection by Al-doped BC3 nanotubes: A density functional theory study

Potential application of a pristine and Al-doped BC3 nanotube (Al-BC3NT) is explored in detection of gamma-butyrolactone (GBL) drug using DFT calculations. The GBL drug weakly adsorbed of the pristine BC3NT with adsorption energy (E-ad) of -11.7 kcal/mol. The electronic properties of pristine BC3NT were not altered sensibly by the GBL adsorption, indicating that this tube is not a sensor. By Al-doping in the structure of BC3NT, the GBL interaction was strengthened (E-ad = -21.8 kcal/mol). The E-g of Al-BC3NT dramatically declined from 2.38 to 1.93 eV, by GBL interaction. The electrical conductance of GBL/Al-BC3NT was 681 times higher than that of the bare Al-BC3NT. Thus, the Al-BC3NT yields an electronic signal after the GBL drug adsorption, being a promising electronic sensor. The recovery time for GBL drug desorption from the Al-BC3NT surface was predicted to be short (0.9 s). The interaction between the GBL and Al-BC3NT was strengthened in the ethanol solvent, and the Ead became more negative (-28.9 kcal/mol). (C) 2020 Elsevier Inc. All rights reserved.