Isoelectronic substitution from Si52− to Al5H52−: Exploration of the series Si5−n(AlH)n2− (n = 0–5)

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We established that the transformation from Si52− to Al5H52− could be possible by the successive isoelectronic substitution of silicon atoms by AlH units. The potential energy surfaces for the series Si5−n(AlH)n2− (n=0–5) systems were explored in detail, and the global minima maintained the same overall deltahedral structure as the one of the Si52− cluster. The conservation of the overall structure upon isoelectronic substitution was proven to happen due to the preservation of the chemical bonding pattern. Theoretical VDEs were calculated for the series LiSi5−n(AlH)n− (n=1–4) systems to facilitate their experimental detection.