Au@Sin: Growth behavior, stability and electronic structure

The configurations, stability, and electronic structure of AuSinAuSin (n=1–16n=1–16) clusters have been investigated within the framework of the density functional theory at the B3PW91/LanL2DZ and PW91/DNP levels. The results show that the Au atom begins to occupy the interior site for cages as small as Si11 and for Si12 the Au atom completely falls into the interior site forming Au@Si12 cage. A relatively large embedding energy and small HOMO–LUMO gap are also found for this Au@Si12 structure indicating enhanced chemical activity and good electronic transfer properties. All these make Au@Si12 attractive for cluster-assembled materials.