Abstract

In this investigation, the adsorption behavior of E₂H₂ and E₂H₄ (E = C, Si) gas molecules on B₁₂N₁₂ nano-cage was studied at M062X/6-311G(d,p) level of theory. The interactions between the E₂H₂ and E₂H₄ molecules and B₁₂N₁₂ nano-cage were illustrated with energy decomposition analysis (EDA). Variations in the frontier orbitals energies and structural parameters were studied. Charge transfer between fragments was illustrated with electrophilicity-based charge transfer (ECT) and extended charge decomposition analysis (ECDA). Thermochemical parameters of the E₂H₂ and E₂H₄ molecules adsorptions on nano-cage revealed that adsorptions proceed spontaneously and easily. In addition, Quantum theory of atoms in molecules (QTAIM) analysis was employed for illustration of the E-B and E-N bonds in the E₂H₂…B₁₂N₁₂ and E₂H₄…B₁₂N₁₂ molecules.

Graphic abstract

中文翻译：

---

E 12 H 2和E 2 H 4（E = C，Si）在B 12 N 12纳米笼中的强化学吸附

摘要

在这项研究中，以M062X / 6-311G（d，p）的理论水平研究了E ₂ H ₂和E ₂ H ₄（E = C，Si）气体分子在B ₁₂ N ₁₂纳米笼中的吸附行为。。E ₂ H ₂和E ₂ H ₄分子与B ₁₂ N ₁₂之间的相互作用用能量分解分析（EDA）说明了纳米笼。研究了边界轨道能量和结构参数的变化。片段之间的电荷转移通过亲电性电荷转移（ECT）和扩展电荷分解分析（ECDA）进行了说明。纳米笼中E ₂ H ₂和E ₂ H ₄分子吸附的热化学参数表明，吸附自发且容易进行。此外，采用分子中的原子量子理论（QTAIM）分析来说明E ₂ H ₂ …B ₁₂ N ₁₂和E ₂ H ₄中的EB键和EN键…B ₁₂ N ₁₂分子。

图形摘要