Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 21, Issue 11, Pages 6207-6215Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8cp07734g
Keywords
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Funding
- National Natural Science Foundation of China [21273246, 21103202]
- Chinese Academy of Sciences [QYZDB-SSW-SLH024]
- Beijing Municipal Science & Technology Commission [Z181100004218004]
- Chinese Academy of Sciences President's International Fellowship Initiative (PIFI) [2018VMA0011]
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The structural and electronic properties of cobalt-doped silicon clusters, CoSin- (n = 3-12), are investigated using mass-selected anion photoelectron spectroscopy combined with quantum chemistry calculations. The critical size from an exohedral to an endohedral structure of the anionic clusters is n = 9 and that of the neutral ones is n = 10. Natural population analysis shows transfer of electrons from the silicon framework to the Co atom. The total magnetic moments of CoSi3- and CoSi4- clusters are 2 (B), while those of CoSin- (n = 5-12) clusters are 0 (B). The experimental measurements show that CoSi10- has the highest vertical detachment energy among all the CoSin- (n = 3-12) clusters in the current study. The theoretical calculations show that CoSi10- has a C-3v symmetrical tetracapped trigonal prism structure and very large HOMO-LUMO gap. Both experimental and theoretical results imply that CoSi10- has unusual stability. Its special stability is attributed to its highly symmetric structure and closed-shell molecular orbital configuration. The structure of neutral CoSi10 has relatively lower symmetry as compared to that of CoSi10- due to Jahn-Teller distortion.
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