Geometrical Structures and Electronic Properties of Copper-Doped Aluminum Clusters

Using density function theory (DFT), the Cu-doped Aln (n=1?15) clusters have been stud-ied. The electron a±nity, ionization potential, Mulliken population analysis of Cu, mean polarizability, polarizability anisotropy, dipole moments and HOMO-LUMO gaps have also been calculated on the basis of optimized geometries. The results indicate that there is magic numbers in copper-doped aluminum clusters and electronic characteristic depended on the size of clusters. As n=13, the electron affinity and ionization potential of cluster changed more than 0.3 and 0.6 eV respectively, compared with neighborhood clusters.