Li Liu-Kun, Ma Yan-Qiu, Li Kang-Ning, Xie Wen-Li, Huang Bin
Ningxia Key Laboratory of Intelligent Sensing for the Desert Information, School of Physics and Electronic-Electrical Engineering, Ningxia University, Yinchuan, China.
Basic Education Department, Guangdong Ocean University, Yangjiang, China.
Front Chem. 2023 Feb 16;11:1143951. doi: 10.3389/fchem.2023.1143951. eCollection 2023.
In this study, the adsorption of gases (CH, CO, H, NH, and NO) onto AlSi nanocages was theoretically investigated using density functional theory. For each type of gas molecule, two different adsorption sites above the Al and Si atoms on the cluster surface were explored. We performed geometry optimization on both the pure nanocage and nanocages after gas adsorption and calculated their adsorption energies and electronic properties. The geometric structure of the complexes changed slightly following gas adsorption. We show that these adsorption processes were physical ones and observed that NO adsorbed onto AlSi had the strongest adsorption stability. The (energy band gap) value of the AlSi nanocage was 1.38 eV, indicating that it possesses semiconductor properties. The values of the complexes formed after gas adsorption were all lower than that of the pure nanocage, with the NH-Si complex showing the greatest decrease in . Additionally, the highest occupied molecular orbital and the lowest unoccupied molecular orbital were analyzed according to Mulliken charge transfer theory. Interaction with various gases was found to remarkably decrease the of the pure nanocage. The electronic properties of the nanocage were strongly affected by interaction with various gases. The value of the complexes decreased due to the electron transfer between the gas molecule and the nanocage. The density of states of the gas adsorption complexes were also analyzed, and the results showed that the of the complexes decreased due to changes in the 3p orbital of the Si atom. This study theoretically devised novel multifunctional nanostructures through the adsorption of various gases onto pure nanocages, and the findings indicate the promise of these structures for use in electronic devices.
在本研究中，使用密度泛函理论从理论上研究了气体（CH、CO、H、NH和NO）在AlSi纳米笼上的吸附情况。对于每种气体分子，在团簇表面的Al和Si原子上方探索了两个不同的吸附位点。我们对纯纳米笼和气体吸附后的纳米笼都进行了几何结构优化，并计算了它们的吸附能和电子性质。气体吸附后，配合物的几何结构略有变化。我们表明这些吸附过程是物理吸附过程，并观察到NO吸附在AlSi上具有最强的吸附稳定性。AlSi纳米笼的（能带隙）值为1.38 eV，表明它具有半导体性质。气体吸附后形成的配合物的 值均低于纯纳米笼，其中NH - Si配合物的 下降幅度最大。此外，根据 Mulliken 电荷转移理论分析了最高占据分子轨道和最低未占据分子轨道。发现与各种气体的相互作用显著降低了纯纳米笼的 。纳米笼的电子性质受到与各种气体相互作用的强烈影响。由于气体分子与纳米笼之间的电子转移，配合物的 值降低。还分析了气体吸附配合物的态密度，结果表明配合物的 由于Si原子3p轨道的变化而降低。本研究通过将各种气体吸附到纯纳米笼上，从理论上设计了新型多功能纳米结构，研究结果表明这些结构在电子器件中的应用前景广阔。
