期刊
CHEMPHYSCHEM
卷 15, 期 2, 页码 328-336出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201300944
关键词
cluster compounds; density functional calculations; IR spectroscopy; silicon; silver
资金
- European Community [226716]
- Research Foundation-Flanders (FWO)
- KU Leuven Research Council (GOA program)
- Deutsche Forschungsgemeinschaft [FOR 1282 (FI 893/4)]
- Alexander von Humboldt Foundation
- American Chemical Society Petroleum Research Fund
- National Science Foundation [OCI-1053575]
Cationic silver-doped silicon clusters, SinAg+ (n=6-15), are studied using infrared multiple photon dissociation in combination with density functional theory computations. Candidate structures are identified using a basin-hopping global optimizations method. Based on the comparison of experimental and calculated IR spectra for the identified low-energy isomers, structures are assigned. It is found that all investigated clusters have exohedral structures, that is, the Ag atom is located at the surface. This is a surprising result because many transition-metal dopant atoms have been shown to induce the formation of endohedral silicon clusters. The silicon framework of SinAg+ (n=7-9) has a pentagonal bipyramidal building block, whereas the larger SinAg+ (n=10-12, 14, 15) clusters have trigonal prism-based structures. On comparing the structures of SinAg+ with those of SinCu+ (for n=6-11) it is found that both Cu and Ag adsorb on a surface site of bare Si-n(+) clusters. However, the Ag dopant atom takes a lower coordinated site and is more weakly bound to the Si-n(+) framework than the Cu dopant atom.
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