Interaction of magic gold cluster with Si60 cage

Q. Sun, Q. Wang, Y. Kawazoe, P. Jena

Research output: Contribution to journalArticlepeer-review

17 Citations (Scopus)


First-principles studies are performed on Au12@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.

Original languageEnglish
Pages (from-to)231-234
Number of pages4
JournalEuropean Physical Journal D
Issue number2
Publication statusPublished - 2004 May


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