Abstract

Quantum chemistry calculations were performed using density functional theory (DFT) to evaluate electronic and sensing properties in the presence and absence of gas molecules HF and H₂O of pristine and dope carbon nanotubes (CNTs) zigzag (6, 0), and CNTs doped with gallium and zinc, which have a significant effect on improving the sensing properties. The results appear that the gas molecules (HF and H₂O) show weak physisorption on ZnGa-doping CNT with adsorption energy (E_ad) ranging from –0.95 to ‒0.21 eV, while a powerful chemisorption molecule on pristine CNT ranging from 0.05 to 0.4 eV. Where we note that the total energy of the cases above increased dramatically at add dopants and with adsorption of gas molecules with total energy (E_total) ranging from –103 461 to –0.49651 eV. Through our results, we can recommend the use of ZnGa-doped CNT as a gas chemical sensor.

中文翻译：

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DFT研究HF和H 2 O在掺杂Zn和Ga的单壁碳纳米管上的吸附

摘要

使用密度泛函理论（DFT）进行量子化学计算，以评估在存在和不存在原始碳原子和掺杂碳纳米管（CNT）之字形（6，0）以及掺杂碳纳米管的气体分子HF和H ₂ O的情况下的电子和传感特性镓和锌，对改善感测性能具有显著作用。结果表明，气体分子（HF和H ₂ O）在掺杂ZnGa的CNT上表现出较弱的物理吸附，吸附能（E _ad）在–0.95至‒0.21 eV之间，而在原始CNT上的强大化学吸附分子在0.05至0.05之间。 0.4 eV。我们注意到上述情况的总能量在添加掺杂剂时以及随着总能量对气体分子的吸附而急剧增加（E _total）介于–103 461至–0.49651 eV之间。通过我们的结果，我们可以建议使用掺杂ZnGa的CNT作为气体化学传感器。