A theoretical study of Cu clusters in siliceous erionite

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 Cu x ( x = 2 , 4 , 6 , 8 ) clusters within the C 1 cage of siliceous erionite–zeolite. Results shows that for a periodic distribution of Cu x 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 C 1 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 Cu x clusters are largely transferred to the formed composite.