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 E_ad became more negative (−28.9 kcal/mol).

探索原始和铝掺杂的BC ₃纳米管（Al-BC ₃ NT）在使用DFT计算检测γ-丁内酯（GBL）药物中的潜在应用。GBL药物以-11.7 kcal / mol的吸附能（E _ad）弱吸附了原始BC ₃ NT 。原始BC ₃ NT的电子性质未因GBL吸附而明显改变，表明该管不是传感器。通过在BC ₃ NT的结构中进行铝掺杂，GBL相互作用得到增强（E _ad  = -21.8 kcal / mol）。Al-BC ₃的E _g通过GBL相互作用，NT从2.38 eV急剧下降至1.93 eV。GBL / Al-BC ₃ NT的电导率是裸Al-BC ₃ NT的电导率的681倍。因此，在GBL药物吸附后，Al-BC ₃ NT产生电子信号，这是一种很有前途的电子传感器。预计GBL药物从Al-BC ₃ NT表面解吸的恢复时间很短（0.9 s）。在乙醇溶剂中，GBL和Al-BC ₃ NT之间的相互作用增强，E _ad变得更负（-28.9 kcal / mol）。