https://doi.org/10.1140/epjd/e2004-00019-1
Interaction of magic gold cluster with Si60 cage
1
Physics Department, Virginia Commonwealth University, Richmond VA 23284, USA
2
Institute for Materials Research, Tohoku University, Sendai 980-77, Japan
Corresponding author: a qsun@vcu.edu
Received:
15
November
2003
Revised:
30
December
2003
Published online:
17
February
2004
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.
PACS: 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
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2004
