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Issue 11, 2019
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Structural evolution and electronic properties of CoSin (n = 3–12) clusters: mass-selected anion photoelectron spectroscopy and quantum chemistry calculations

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Abstract

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 μB, while those of CoSin (n = 5–12) clusters are 0 μB. 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 C3v 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.

Graphical abstract: Structural evolution and electronic properties of CoSin− (n = 3–12) clusters: mass-selected anion photoelectron spectroscopy and quantum chemistry calculations

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Publication details

The article was received on 19 Dec 2018, accepted on 19 Feb 2019 and first published on 20 Feb 2019


Article type: Paper
DOI: 10.1039/C8CP07734G
Phys. Chem. Chem. Phys., 2019,21, 6207-6215

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    Structural evolution and electronic properties of CoSin (n = 3–12) clusters: mass-selected anion photoelectron spectroscopy and quantum chemistry calculations

    B. Yang, X. Xu, H. Xu, U. Farooq and W. Zheng, Phys. Chem. Chem. Phys., 2019, 21, 6207
    DOI: 10.1039/C8CP07734G

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