DFT calculations using the WB97XD and CAM-B3LYP functional and the basis set 6-31G(d,p) have been performed to study the interaction between the X₂(X=F or Cl) molecule and boron nitrogen nanotubes (BNNTs). Each molecule is confined within BNNTs with different dimensions in either parallel or perpendicular positions along the nanotube axis. The interaction between X₂ molecule and BNNT nanotube differed according to the extension of the confinement space and the molecular orientation. Unlike Cl₂, F₂ forms a very stable complex with (4,4) and (5,5) BNNTs. The van der Waals interactions of the X₂ molecule with the BNNT leads to charge transfer and a change in the charge distribution in the X₂ molecule, producing a new detectable infrared signal of the X-X bond stretch which is dependent on nanotube diameter.

中文翻译：

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通过限制在硼氮纳米管内来储存氟和氯气

使用 WB97XD 和 CAM-B3LYP 泛函和基组 6-31G(d,p) 进行了 DFT 计算，以研究 X ₂ (X=F 或 Cl) 分子与硼氮纳米管 (BNNT)之间的相互作用。每个分子都被限制在沿纳米管轴平行或垂直位置具有不同尺寸的 BNNT 中。X ₂分子与BNNT纳米管之间的相互作用根据限制空间的扩展和分子取向而不同。与 Cl ₂不同，F ₂与 (4,4) 和 (5,5) BNNT 形成非常稳定的复合物。X ₂分子与 BNNT 的范德华相互作用导致电荷转移和 X _{2 中}电荷分布的变化 分子，产生依赖于纳米管直径的 XX 键拉伸的新可检测红外信号。