The Alxe002;Al Triple Bond In Al2x5+ And Al2x62+ (X = Li, Na) Clusters With Multiple Alkali Metal Coordination

The studies on Alxe002;Al triple bonds in multi-coordinated aluminum clusters are rarely reported. Here, we report a series of Al2X5+ and Al2X62+ (X = Li, Na) clusters with five or six alkali metals that act as electron-donating ligands. Numerous bond analysis strategies indicate that they all contain Alxe002;Al triple bonds with one sigma bond and two degenerated pi bonds in these clusters at their global energy minima (GEMs). The Alxe002;Al triple bond does not change obviously in the singlet lowest-lying isomers with an increase in the number of Li+ or Na+ ions. Furthermore, these data indicate that [Alxe002;Al](4-) is the core to stabilize these clusters and their stability is hardly affected by the numbers and positions of Li+ or Na+.