Density functional study of AlBn clusters for n=1-14

Abstract Density functional theory (DFT) B3LYP at 6-311++G(d,p) level is employed to optimize the structures of AlB n ( n  = 1–14) microclusters. Analysis of the energetic and structural stability of these clusters and their various isomers are presented. Total and binding energies of the clusters have been calculated. Their harmonic frequencies, point symmetries, and the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO–LUMO) energy gaps have been determined. Results are evaluated by comparing to the previous similar works.