First-principles study on stability, and growth strategies of small AlnZr (n=1–9) clusters

•Zr atom tends to convergence Al clusters to close-packed structures.•The electron adsorption ability of Zr in AlnZr clusters is slightly lower than that of Al except for AlZr clusters.•Zr atom preferentially react with Al2 clusters.

The geometries, relative stability as well as growth strategies of the AlnZr (n=1–9) clusters are investigated with spin polarized density functional theory: BLYP. The results reveal that the AlnZr clusters are more likely to form the dense accumulation structures than the AlN (N=1–10) clusters. The average binding energies of AlnZr are higher than those of AlN clusters. The AlnZr (n=3, 5, and 7) clusters are more stable than others by the differences of the total binding energies. Mülliken population analysis for the AlnZr clusters shows that the electron's adsorption ability of Zr is slightly lower than that of Al except for AlZr cluster. Local peaks of the HOMO–LUMO gap curve are found at n=3, 5, and 7. The reaction energies of AlnZr are higher, which means that AlnZr clusters are easier to react with Al clusters. Zr atom preferential reacts with Al2 cluster. Local peaks of the magnetic dipole moments are found at n=2, 5, and 8.