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

- A transformation from Si52− to Al5H52− by isoelectronic substitution of atoms is proposed.
- The potential energy surfaces for the series Si5−n(AlH)n2− (n = 0-5) systems were explored.
- A preservation of the chemical bonding pattern from Si52− to Al5H52 is proposed.
- A theoretical VDEs for the series LiSi5−n(AlH)n− (n = 1-4) were calculated.