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Issue 24, 2015
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Geometry controls the stability of FeSi14

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Abstract

First-principles theoretical studies have been carried out to investigate the stability of Sin cages impregnated with a Fe atom. It is shown that FeSi9, FeSi11, and FeSi14 clusters exhibit enhanced local stability as seen through an increase in Si binding energy, Fe embedding energy, the gap between the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO), and the Ionization Potential (IP). The conventional picture for the stability of such species combines an assumption of electron precise bonding with the 18-electron rule; however, we find this to be inadequate to explain the enhanced stability in FeSi11 and FeSi14 because the d-band is filled for all FeSin clusters for n ≥ 9. FeSi14 is shown to be the most stable due to a compact and highly symmetric Si14 cage with octahedral symmetry that allows better mixing between Fe 3d- and Si 3p-electronic states.

Graphical abstract: Geometry controls the stability of FeSi14

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Publication details

The article was received on 09 Mar 2015, accepted on 08 May 2015 and first published on 18 May 2015


Article type: Paper
DOI: 10.1039/C5CP01386K
Author version available: Download Author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2015,17, 15718-15724
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    Geometry controls the stability of FeSi14

    V. Chauhan, M. B. Abreu, A. C. Reber and S. N. Khanna, Phys. Chem. Chem. Phys., 2015, 17, 15718
    DOI: 10.1039/C5CP01386K

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