Search for the global minimum structures of AlB3H2n (n=0-6) clusters

Abstract

The global minimum structures of AlB3H2n (n = 0–6) clusters are determined using the stochastic search method at the B3LYP/6–31G level of theory. These initially specified geometries are recalculated using B3LYP and CCSD(T) methods using the 6–311++G** basis set. The structural and electronic properties of the two lowest-lying isomers are presented. The structural parameters obtained for aluminum borohydride are compared with the experimental and theoretical results. The H2 fragmentation energies of the most stable isomers are investigated. Chemical bonding analyses for the global minimum of AlB3H2n (n = 0–6) clusters are performed using the adaptive natural density partitioning method.