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

Publication date: 1 September 2016
Source:Journal of Crystal Growth, Volume 449
Author(s): Zhi Li, Zhonghao Zhou, Hongbin Wang, Shengli Li, Zhen Zhao
The geometries, relative stability as well as growth strategies of the Al n Zr (n=1–9) clusters are investigated with spin polarized density functional theory: BLYP. The results reveal that the Al n Zr clusters are more likely to form the dense accumulation structures than the Al N (N=1–10) clusters. The average binding energies of Al n Zr are higher than those of Al N clusters. The Al n Zr (n=3, 5, and 7) clusters are more stable than others by the differences of the total binding energies. Mülliken population analysis for the Al n Zr 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 Al n Zr are higher, which means that Al n Zr 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.