Density-functional theory study of Aln and Aln−1Mg (n = 2-17) clusters

► Aln−1Mg cluster have been investigated firstly at B3LYP/6-311G(d) level. ► The charge transfer from 3s of Mg to 3p states of Al and lead to s-p hybridization. ► The Mg atom prefers to stay away from the center of Aln−1Mg clusters from n = 7.