The DFT-D3 and TD-DFT calculations at B3lyp/6-311+g(d) level of the theory have been employed to study the impact of TM (TM = Mn, Fe) doping as well as the adsorption of CO, NO, and NH₃ gases on the electrical and optical properties of the boron nitride nano-cage (B₁₂N₁₂). The binding energy, ionization potential, electron affinity, chemical hardness, and softness are estimated to emphasize the stability of the doped MnB₁₁N₁₂ and FeB₁₁N₁₂. The band gap for B₁₂N₁₂ is 6.748 eV while the Mn and Fe doping decrease its value to 2.199 and 2.333 eV, respectively. In addition, the doping increases the dipole moment and enhances the adsorptivity of the clusters as well as converts B₁₂N₁₂ from UV active material (λ_max=195 nm) into visible active material (λ_max=389 nm for Mn and 419 nm for Fe). Second order perturbation theory analysis of donor-acceptor interactions in the NBO basis suggests the donation-back donation mechanism for the gas-cluster interaction. The adsorption of CO, NO, and NH₃ gases causes a noticeable change in the E_g of MnB₁₁N₁₂ (-14.37%, +22.51%, +26.6%, respectively) while affects less the E_g of B₁₂N₁₂ and FeB₁₁N₁₂, as well as leads to a considerable shift to the λ_max of the UV-Vis spectra. These results may be helpful for designing a promising boron nitride gas sensor.

在理论的B3lyp / 6-311 + g（d）级别上的DFT-D3和TD-DFT计算已用于研究TM（TM = Mn，Fe）掺杂以及对CO，NO的吸附的影响和NH ₃气体对氮化硼纳米笼（B ₁₂ N ₁₂）的电学和光学性质的影响。估计结合能，电离势，电子亲和力，化学硬度和柔软度以强调掺杂的MnB ₁₁ N ₁₂和FeB ₁₁ N ₁₂的稳定性。B ₁₂ N ₁₂的带隙为6.748 eV，而Mn和Fe掺杂将其值分别降低至2.199和2.333 eV。此外，掺杂增加了偶极矩并增强了簇的吸附性，并将B ₁₂ N ₁₂从UV活性材料（_λmax = 195 nm）转换为可见的活性材料（Mn和419 nm的_λmax = 389 nm）铁）。在NBO基础上对供体-受体相互作用的二阶微扰理论分析表明，气体-簇相互作用的回馈捐赠机制。CO，NO和NH ₃气体的吸附导致MnB ₁₁ N ₁₂的E _g发生明显变化（分别为-14.37％，+ 22.51％，+ 26.6％），但对B ₁₂ N ₁₂和FeB ₁₁ N ₁₂的E _g影响较小，并且导致向UV-Vis光谱的_λmax的偏移很大。这些结果可能有助于设计有前途的氮化硼气体传感器。