Abstract The utility of hexagonal buckled configuration of beta arsenene nanotube (β-AsNT) in removing the persistent organic pollutants (POPs) – Heptachlor and Mirex which contaminates the water resources and prevails as a threat to the health of animals and human beings is explored in the present inspection. The energy of formation is estimated to be -4.096 eV per atom for the isolated β-AsNT, which verifies the geometric durability of the nanotube. Then, the electronic properties of the pristine/isolated & POP interacted β-AsNT like the Band structure, Projected density of states spectrum, and electron difference density are calculated and comprehended. Moreover, the interacting attributes of POPs on β-AsNT are investigated using adsorption (binding) energy, Bader charge transfer, and average energy gap variation. The admirable adsorption energy, notable Bader charge transfer, and appealing average energy gap variation pronounce the employability of β-Arsenene Nanotube in removing the POPs – Heptachlor and Mirex from the water resources.

中文翻译：

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β 砷烯纳米管上七氯和灭蚁灵分子的化学吸附 - 第一性原理分析

摘要 β-砷烯纳米管 (β-AsNT) 的六边形扣环结构在去除持久性有机污染物 (POPs) 中的效用——七氯和灭蚁灵污染了水资源并普遍存在于对动物和人类健康的威胁中。目前的检查。孤立的 β-AsNT 的形成能量估计为每个原子 -4.096 eV，这验证了纳米管的几何耐久性。然后，计算和理解原始/孤立和 POP 相互作用的 β-AsNT 的电子特性，如能带结构、投影态密度谱和电子差密度。此外，使用吸附（结合）能、Bader 电荷转移和平均能隙变化研究了 POPs 在 β-AsNT 上的相互作用属性。