Interaction of Magic Gold Cluster with Si60 Cage

Both Au clusters and Si clusters individually are important subjects in chemistry, physics, and materials science. It is very interesting to study the interactions between these two technologically important systems. In this paper, first-principles studies are performed on Au$_{12}$W@Si$_{60}$ by using projector-augmented wave (PAW) method and generalized gradient approximation for the exchange-correlation energy. The geometry, electronic structure, orbital hybridization, and charge transfer are discussed. It has been found that the magic Au$_{12}$W cluster actively interacts with Si, and Si$_{60}$ cage structure can be stabilized. Meanwhile the metal cluster is dissociated when encapsulated in Si60 cage, and charge is transferred from Si cage to the metal atoms. The present study suggests that due to the special properties of Au itself, the magic gold clusters have both energetic stability and chemical activity and can be used to design novel nano structures and nano devices.