Density functional study of structural and electronic properties of AlnAs (1 ≤ n ≤ 15) clusters

► AlnAs (n = 1-15) clusters obtained by density functional theory are reported. ► Growth pattern of most AlnAs is As-substituted the surface atom of Aln+1 clusters. ► Odd-even oscillations in ΔE, Δ2E, HOMO-LUMO gaps, EA, hardness are more pronounced. ► Clusters with an even number of valence electrons are more stable.