Study of aluminum-doped silicon clusters

Using full-muffin-tin-orbital molecular-dynamics (FP-LMTO-MD) method, we have investigated the effect of aluminum heteroatoms on the geometric structures and bond characteristics of Si-n (n = 5-10) clusters in detail. It is found that the geometric framework of the ground state structures for Si-n (n = 5-10) clusters change to some extent upon the substitution of Al atoms in some Si atoms. The effect of aluminum doping on the silicon clusters depends on the geometric structures of Si-n (n = 5-10) clusters. In particular, the calculations suggest that the aluminum doping would improve the bond strength of some Si-Si bonds in the mixed Sin-mAlm clusters. (c) 2006 Published by Elsevier B.V.