A theoretical study of Cu clusters in siliceous erionite

• Configurations for erionite/Cux composites were studied by DFT-method.
• Results shows that clusters could be confined inside of zeolite through long range Coulomb interactions in two ways: (a) by interactions with atoms on frame and (b) by cluster–cluster interactions.
• Results shows that the electronic properties of free Cux clusters are largely transferred to the formed composite.

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 CuxCux (x=2,4,6,8x=2,4,6,8) clusters within the C1C1 cage of siliceous erionite–zeolite. Results shows that for a periodic distribution of CuxCux 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 C1C1 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 CuxCux clusters are largely transferred to the formed composite.