Abstract

In this study, we reported sensitivity of (6,0), (7,0), and (8,0) boron nitride nanotubes (BNNTs) toward tabun by using DFT method at the B3LYP/6-311G(d,p) level of the theory. Adsorption energies, DOS, HOMO/LUMO energy gaps, charge transfer, dipole moments, NBO, QTAIM, and second order perturbation energy (E₂) were calculated. The most adsorption energy was obtained from the interaction of tabun and (6,0) BNNT. By evaluation of the energies we concluded that (6,0), (7,0), and (8,0) BN nanotubes are not suitable sensors for detecting tabun molecule. The obtained topological data confirmed the calculated adsorption energies.

中文翻译：

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Tabun 吸附在 (6,0)、(7,0) 和 (8,0) 氮化硼纳米管上的第一性原理研究

摘要

在这项研究中，我们通过使用 DFT 方法在 B3LYP/6-311G( d,p )理论水平。吸附能，DOS，HOMO / LUMO能隙，电荷转移，偶极矩，NBO，QTAIM，和二阶摄动能量（ë ₂）进行了计算。最大的吸附能是从 Tabun 和 (6,0) BNNT 的相互作用中获得的。通过对能量的评估，我们得出结论，(6,0)、(7,0) 和 (8,0) BN 纳米管不适合用于检测 Tabun 分子的传感器。获得的拓扑数据证实了计算的吸附能。