DFT modeling of successive hydrogenated subnano-size aluminum clusters

•DFT modeling of clusters Al13Hp, Al44Hn and Al89Hm was performed.•Evolution of their structures and energies with rising number of H atom was followed.•Their geometry distortions grow and reach ultimate at the end of the series.•Surface Al atoms are shifted to the above-surface area to form small external fragments.•Desintegrating of the subsurface layer, imbedding of subsurfaceatoms into surface shell.