Trimers and tetramers of MH and MH3 (MÂ =Â Al, Ga): Theoretical study

We have investigated systematically structures and stabilities of trimers and tetramers of the MH and MH3 hydrides (M = Al, Ga) based on density functional and coupled-cluster calculations. Of these oligomers, higher alanes and gallanes M3H9 and M4H12 have been recently matrix isolated (M = Al) or suggested to be discrete “building blocks” of the respective crystal (M = Ga). More insights into the bonding of these clusters were gained via atoms in molecules analysis.