Theoretical Study of the Structural, Electronic,and Magnetic Properties of Zirconium-doped Aluminum Clusters: AlnZr (n =1～-14)

摘要

The geometrical structures,stabilities,electronic and magnetic properties of AlnZr (n =1 ～14) clusters have been systematically investigated using density functional theory.It is found that for the optimized clusters the zirconium atom prefers to remain on the surface,and the growth patterns are organized as follows:Zr substituted Aln+1 clusters or Zr capped Aln clusters as well as Al added Aln-1Zr clusters.All doped clusters exhibit relatively larger average binding energies and magnetic behaviors compared with pure Aln+1 counterpart.The calculated fragmentation energies and second-order difference of energies exhibit pronounced odd-even alternation behavior as a function of the cluster size when n =3～13.In all AlnZr clusters,there exits internal hybridization in both Al and Zr atoms and charge transfer from Al to Zr atom,which reflects the strong interactions between the two kinds of atoms.The magnetic property analysis shows that the 4d electrons of Zr atom are the main origin for cluster magnetism.