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Issue 47, 2012
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Theoretical study of the Si5−n(BH)n2− and Na(Si5−n(BH)n) (n = 0–5) systems

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The potential energy surfaces of the Na(Si5−n(BH)n) and Si5−n(BH)n2− (n = 0–5) systems have been explored in detail. We established that all the global minimum structures of anionic and dianionic systems can be obtained by substitution of one or more silicon atoms of the global minima of NaSi5 and Si52− for B–H units. The conservation of the overall structure upon isoelectronic substitution was shown to be due to the preservation of the chemical bonding pattern. Theoretical VDEs were calculated for all of the sodiated Na(Si5−n(BH)n) (n = 0–5) systems to facilitate their experimental detection.

Graphical abstract: Theoretical study of the Si5−n(BH)n2− and Na(Si5−n(BH)n)− (n = 0–5) systems

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Article information

01 Aug 2012
04 Oct 2012
First published
08 Oct 2012

Phys. Chem. Chem. Phys., 2012,14, 16326-16330
Article type

Theoretical study of the Si5−n(BH)n2− and Na(Si5−n(BH)n) (n = 0–5) systems

E. Osorio, A. P. Sergeeva, J. C. Santos and W. Tiznado, Phys. Chem. Chem. Phys., 2012, 14, 16326
DOI: 10.1039/C2CP42674A

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