First-Principles Design of Cu_12shellFe_core Core–Shell Clusters Assembled with K₃O into Hexameric Rings: Implications for Gas-Storage Materials

Material design using cluster assembly is performed using Cu12shellFecore and K3O clusters as building blocks. The Cu12shellFecore cluster has an icosahedral structure. Six Cu12shellFecore clusters are aligned in a hexagonal shape, while the K3O clusters are applied as binders. The electronic structure of [Cu12FeK3O]6 reveals that the O atom in K3O acts as a glue for connecting Cu12Fe clusters together, while the K atom in the K3O clusters acts as a separator for preventing unwanted interaction of the Cu12Fe clusters. [Cu12FeK3O]6 is designed and has potential application in gas storage because of their nanoporous features.