TY - JOUR
T1 - Interaction of magic gold cluster with Si60 cage
AU - Sun, Q.
AU - Wang, Q.
AU - Kawazoe, Y.
AU - Jena, P.
PY - 2004/5
Y1 - 2004/5
N2 - 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.
AB - 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.
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U2 - 10.1140/epjd/e2004-00019-1
DO - 10.1140/epjd/e2004-00019-1
M3 - Article
AN - SCOPUS:2542521520
SN - 1434-6060
VL - 29
SP - 231
EP - 234
JO - European Physical Journal D
JF - European Physical Journal D
IS - 2
ER -