Study of the size-dependent properties of Sc(n)Al (n = 1-14) clusters by density-functional theory.

The geometries, stabilities, and electronic and magnetic properties of Sc(n)Al (n = 1-14) clusters with different spin configurations have been investigated systematically within the framework of the gradient-corrected density-functional theory. Our resulting geometries show that the aluminum atom remains on the surface of clusters with n<9, while it takes up the center of Sc-cage clusters with n≥9. Besides, the doping of Al improves the stability of the host clusters. Maximum peaks are observed for Sc(n)Al clusters at n = 3, 6, 10 and 12 with the size dependent on the second-order energy differences and fragmentation energies, implying that these clusters are relatively more stable. For all the Sc(n)Al clusters studied, we find the charge transfer from Sc to Al sites and the coexistence of ionic and covalent bonding characteristics. The doping of the Al atom induces the magnetic moments of the host clusters decrease except for n = 8 and 14 and the total magnetic moments are quenched at n = 5, 7, 9 and 11.