Abstract
In terms of periodic density functional theory method, we present a theoretical study of the structure and electronic properties of different composites, obtained by the inclusion of distinct Cux (x=2,4,6,8) clusters within the C1 cage of siliceous erionite–zeolite. Results shows that for a periodic distribution of Cux clusters on zeolite, the hosting of those is trough electrostatic confinement which is governed by framework oxygen atoms located at particular equivalent sites. However, when the permanency of a cluster in a C1 cage is compromised, the cluster–cluster long range Coulomb interactions could rise to keep it inside. In addition, results also show that the electronic properties of free Cux clusters are largely transferred to the formed composite.
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