In this work, the interactions of pristine, Al‐ and Ga‐doped single walled armchair (5,5) boron nitride nanotubes (BNNTs) with He, Ne, Ar and Kr rare gases (RGs) were fully investigated using several different density functional theory (DFT) functionals including pure‐GGA (PBEPBE), hybrid‐GGA (B3LYP), meta‐hybrid‐GGA (M062X) and long‐range‐corrected B3LYP (CAM−B3LYP) in combination with two 6–31G(d) and 6–311+G(d) basis sets. Natural bond orbital (NBO) and quantum theory of atoms in molecule (QTAIM) analyses were also performed to better understand the intermolecular interaction between RGs and nanotubes. The adsorption energies (E_ads) indicate that RGs could be adsorbed on the surface of the BNNTs with the following trend: Ne > Kr > Ar > He. The E_ads energies obtained using CAM−B3LYP method have also been found to be 13–18%, (for Ne−Kr) and 32–44% (for He−Ar) higher than those obtained from normal B3LYP functional. Moreover, analysis of the natural partial charges reveals the small charge transfer from RGs to BNNTs, which confirms the sensing of RGs by BNNTs. QTAIM analysis also supports the existence of close‐shell (non‐covalent) interactions between BNNTs and RGs. Generally, according to the obtained results, it can be concluded that, Al‐ and Ga‐doped BNNTs are remarkably more sensitive to RGs than pristine‐BNNT, and may be good candidates in designing new RG sensors.

中文翻译：

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DFT，QTAIM和NBO研究稀有气体与原始和装饰氮化硼纳米管的相互作用

在这项工作中，使用几种不同的密度泛函，充分研究了原始，铝和镓掺杂的单壁扶手椅（5,5）氮化硼纳米管（BNNT）与He，Ne，Ar和Kr稀有气体（RGs）的相互作用。理论（DFT）功能，包括纯GGA（PBEPBE），混合GGA（B3LYP），元混合GGA（M062X）和远程校正的B3LYP（CAM-B3LYP）以及两个6-31G（d）的组合和6–311 + G（d）基集。还进行了自然键轨道（NBO）和分子中原子的量子理论（QTAIM）分析，以更好地理解RG与纳米管之间的分子间相互作用。吸附能（ē_广告）表明，RG中可能被吸附具有以下趋势硼氮纳米管的表面上：东北>氪>氩>他。该Ë_广告还发现，使用CAM-B3LYP方法获得的能量比从正常B3LYP功能获得的能量高13–18％（对于Ne-Kr）和32–44％（对于He-Ar）。此外，对自然部分电荷的分析揭示了从RGs到BNNTs的小电荷转移，这证实了BNNTs对RGs的感应。QTAIM分析还支持BNNT和RG之间存在闭壳（非共价）相互作用。通常，根据获得的结果，可以得出结论，与原始BNNT相比，掺Al和Ga的BNNT对RG的敏感性要高得多，并且可能是设计新RG传感器的良好候选者。