First-principles study on stability, and growth strategies of small AlnZr (n=1-9) 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 AI(N) (N=1-10) clusters. The average binding energies of AlnZr are higher than those of AI(N) clusters. The AlnZr (n=3, 5, and 7) clusters are more stable than others by the differences of the total binding energies. Mtilliken population analysis for the AlnZr clusters shows that the electron's adsorption ability of Zr is slightly lower than that of Al except for AIZr 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 Al-2 cluster. Local peaks of the magnetic dipole moments are found at n=2, 5, and 8. (C) 2016 Elsevier B.V. All rights reserved.