Material design using cluster assembly is performed using Cu_12shellFe_core and K₃O clusters as building blocks. The Cu_12shellFe_core cluster has an icosahedral structure. Six Cu_12shellFe_core 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.

中文翻译：

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Cu ₁₂壳_铁芯与K ₃ O组装成六聚环的12_芯铁_核-壳簇的_第一性原理设计：对储气材料的影响

使用簇组装的材料设计是使用Cu _12shell Fe_核和K ₃ O簇作为构建块进行的。在Cu _12shell铁_芯簇具有二十面体结构。六铜_12shell铁_芯簇为六边形排列，而K ₃ ö簇作为粘合剂施加。[Cu ₁₂ FeK ₃ O] ₆的电子结构表明，K ₃ O中的O原子充当将Cu ₁₂ Fe团簇连接在一起的胶，而K _3中的K原子O团簇用作隔离体，以防止Cu ₁₂ Fe团簇的不期望的相互作用。[Cu ₁₂ FeK ₃ O] ₆由于具有纳米孔特性而被设计并在气体存储中具有潜在的应用。