Structure assignment, electronic properties, and magnetism quenching of endohedrally doped neutral silicon clusters, Si(n)Co (n = 10-12).
The structures of neutral cobalt-doped silicon clusters have been assigned by a combined experimental and theoretical study. Size-selective infrared spectra of neutral Si(n)Co (n = 10-12) clusters are measured using a tunable IR-UV two-color ionization scheme. The experimental infrared spectra are compared with calculated spectra of low-energy structures predicted at the B3P86 level of theory. It is shown that the Si(n)Co (n = 10-12) clusters have endohedral caged structures, where the silicon frameworks prefer double-layered structures encapsulating the Co atom. Electronic structure analysis indicates that the clusters are stabilized by an ionic interaction between the Co dopant atom and the silicon cage due to the charge transfer from the silicon valence sp orbitals to the cobalt 3d orbitals. Strong hybridization between the Co dopant atom and the silicon host quenches the local magnetic moment on the encapsulated Co atom.
Laboratory of Solid State Physics and Magnetism and ‡Department of Chemistry, KU Leuven , 3001 Leuven, Belgium.
Yejun
Y
Li
Nguyen Minh
NM
Tam
Pieterjan
P
Claes
Alex P
AP
Woodham
Jonathan T
JT
Lyon
Vu Thi
VT
Ngan
Minh Tho
MT
Nguyen
Peter
P
Lievens
André
A
Fielicke
Ewald
E
Janssens