Interaction of magic gold cluster with Si$_\mathsf{60}$ cage

First-principles studies are performed on Au₁₂W@Si₆₀ 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 is found that the magic Au₁₂W cluster interacts strongly with Si, thus stabilizes Si₆₀ cage structure. Meanwhile the metal cluster is dissociated when encapsulated in the Si₆₀ cage, and charges are transferred from the Si cage to the metal atoms.Received: 30 December 2003, Published online: 17 February 2004PACS: 61.48. + c Fullerenes and fullerene-related materials - 36.40.Cg Electronic and magnetic properties of clusters - 61.46. + w Nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals - 71.20.Tx Fullerenes and related materials; intercalation compounds