Structural and electronic properties of H, CO, CH, NO, and NH adsorbed onto AlSi nanocages using density functional theory.

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.