Structure, ionization, and fragmentation of hydrogenated aluminoboron clusters: Al2B2H2n (n=0‐6)

Abstract

This study presents a systematic investigation of the energetic and structural stabilities of Al2B2H2n (n=0-6) clusters. The potential energy surfaces of a series of these clusters have been explored using stochastic search algorithm based on density functional theory at the RB3LYP/6-31G level. The low-lying isomers are recalculated at the RB3LYP/6-311+ +G** level of theory, then single-point RCCSD(T) calculations are performed to compute relative energies. For the most stable isomers, the ionization potentials, HOMO-LUMO energy gaps, H2 loss energies are further analyzed. Moreover, the adaptive natural density partitioning method is used for chemical bonding analysis. The current study is also compared with the structure and electronic properties of AlB3H2n and Al3BH2n (n=0-6) clusters. The results show that the stability of hydrogenated Al2B2 clusters increases as more hydrogen molecules are adsorbed, while the H2 loss energy decreases. The results agree well with available theoretical data