The efficacy of aluminium phosphide (Al₁₂P₁₂) nanocage toward sensing methanol (MeOH) and ethanol (EtOH) volatile organic compounds (VOCs) was herein thoroughly elucidated utilizing various density functional theory (DFT) computations. In this perspective, MeOH⋯ and EtOH⋯Al₁₂P₁₂ complexes were investigated within all plausible configurations. According to the energetic features, the EtOH⋯Al₁₂P₁₂ complexes exhibited larger negative values of adsorption and interaction energies with values up to −27.23 and −32.84 kcal mol⁻¹, respectively, in comparison to the MeOH⋯Al₁₂P₁₂ complexes. Based on the symmetry-adapted perturbation theory (SAPT) results, the electrostatic forces were pinpointed as the predominant component beyond the adsorption process within the preferable MeOH⋯ and EtOH⋯Al₁₂P₁₂ complexes. The findings of the noncovalent interaction (NCI) index and quantum theory of atoms in molecules (QTAIM) outlined the closed-shell nature of the interactions within the studied complexes. Substantial variations were found in the molecular orbitals distribution patterns of MeOH/EtOH molecules and Al₁₂P₁₂ nanocage, outlining the occurrence of the adsorption process within the complexes under investigation. Thermodynamic parameters were denoted with negative values, demonstrating the spontaneous exothermic nature of the most favorable complexes. New energy states were observed within the extracted density of states plots, confirming the impact of adsorbing MeOH and EtOH molecules on the electronic properties of the Al₁₂P₁₂ nanocage. The appearance of additional peaks in Infrared Radiation (IR) and Raman spectra revealed the apparent effect of the adsorption process on the features of the utilized sensor. The emerging results declared the potential uses of Al₁₂P₁₂ nanocage as a promising candidate for sensing VOCs, particularly MeOH and EtOH.

中文翻译：

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磷化铝 (Al12P12) 纳米笼作为挥发性有机化合物的潜在传感器：DFT 研究

_{本文利用各种密度泛函理论（DFT）计算彻底阐明了磷化铝（Al 12} P ₁₂）纳米笼对传感甲醇（MeOH）和乙醇（EtOH）挥发性有机化合物（VOC）的功效。从这个角度来看，MeOH⋯和EtOH⋯Al ₁₂ P ₁₂配合物在所有可能的构型中进行了研究。根据能量特征，与MeOH⋯Al ₁₂ P ₁₂配合物相比，EtOH⋯Al ₁₂ P ₁₂配合物表现出更大的吸附能和相互作用能负值，分别高达-27.23和-32.84 kcal mol ^-1 。 。基于对称适应微扰理论 (SAPT) 结果，静电力被确定为优选的 MeOH⋯ 和 EtOH⋯Al ₁₂ P ₁₂配合物中吸附过程之外的主要成分。非共价相互作用（NCI）指数和分子中原子量子理论（QTAIM）的发现概述了所研究的配合物内相互作用的闭壳性质。在MeOH/EtOH分子和Al ₁₂ P ₁₂纳米笼的分子轨道分布模式中发现了显着的变化，概述了所研究的复合物内吸附过程的发生。热力学参数用负值表示，证明了最有利的配合物的自发放热性质。在提取的态密度图中观察到新的能态，证实了吸附MeOH和EtOH分子对Al ₁₂ P ₁₂纳米笼电子特性的影响。红外辐射 (IR) 和拉曼光谱中额外峰的出现揭示了吸附过程对所用传感器特性的明显影响。新的结果表明 Al ₁₂ P ₁₂纳米笼作为传感 VOC（特别是 MeOH 和 EtOH）的有前途的候选者的潜在用途。