Structures and stabilities of copper encapsulated within silicon nano-clusters: Cu@Sin (n = 9–15)

Density functional electronic-structure calculations were performed for Cu@Sin (n = 9–15) clusters. The lowest-energy endohedral structure and its stability for each Cu@Sin cluster were determined. The encapsulation of Cu within silicon clusters generates stable neutral Cu@Sin clusters. The binding energies and embedding energies of these clusters indicate that they are likely to be chemically stable. The relative cluster stabilities and other thermodynamic properties alternate with cluster size, with an apparent preference existing for clusters with an even number of Si atoms.