Interaction of magic gold cluster with Si60 cage

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

研究成果: Article査読

17 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)231-234
ページ数4
ジャーナルEuropean Physical Journal D
29
2
DOI
出版ステータスPublished - 2004 5 1

ASJC Scopus subject areas

  • 原子分子物理学および光学

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