We ascertained the structural firmness of β-antimonene nanotube and studied the adsorption behaviour of sulfadimethoxine (SM) and tetracycline (TC) molecules on the base substrate using density functional theory (DFT) with B86LYP-D3 level of theory. Significantly, β-antimonene nanotube displays a semiconducting character with an energy band-gap of 0.263 eV. The three dissimilar preferential adsorption sites namely, bride-, hollow-, tube-inner site of SM and TC molecules on β-antimonene nanotube were investigated using average band gap changes, Bader charge transfer along with adsorption energy. Further, the calculated adsorption energy for preferential adsorption sites is noticed to be in the scope of −0.813 eV to −3.752 eV signifying to physisorption and chemisorption form of interaction on β-antimonene nanotube. The inclusive outcome recommends that β-antimonene nanotube can be deployed as a chemi-resistive sensor to sense and remove SM and TC molecules from the contaminated aqueous medium.

我们确定了 β-锑烯纳米管的结构坚固性，并使用密度泛函理论 (DFT) 和 B86LYP-D3 理论水平研究了磺胺二甲氧嘧啶 (SM) 和四环素 (TC) 分子在基底上的吸附行为。值得注意的是，β-锑烯纳米管显示出能带隙为 0.263 eV 的半导体特性。使用平均带隙变化、Bader 电荷转移和吸附能研究了三个不同的优先吸附位点，即 SM 和 TC 分子在 β-锑烯纳米管上的新娘位、空心位、管内位。此外，注意到计算出的优先吸附位点的吸附能在 -0.813 eV 到 -3.752 eV 的范围内，这表示 β-锑烯纳米管上相互作用的物理吸附和化学吸附形式。