First principles study of the structures, electronic states and stabilities of AlnCu (n=2-7) clusters

Various structural possibilities for AlnCu neutral isomers were investigated using B3LYP/6-31+G(d) methods. Our calculations predicted the existence of a number of previously unknown isomers. AlnCu (n=2-7) neutral clusters favor to form cage-like structures. The Cu atom prefers to locate outside of cage-like structures in this series. Atomization energies per atom for AlnCu (n=2-7) have the same trend as the binding energies per atom for Aln (n=3-8) clusters. The stabilization energy reveals that Al3Cu and Al6Cu are the relatively most stable structures in the AlnCu (n=2-7) clusters.