Ab initio molecular-dynamics studies of doped magic clusters and their interaction with atoms

We present results of the atomic and electronic structure of icosahedral Al12X (X=Si, Ge, and Sn) clusters using the ab initio molecular-dynamics method within the local density functional theory. Substitutional doping of a Al-13 cluster by a tetravalent atom leads to a substantial gain in energy in all the cases studied. Tin is found to have a lower energy at a vertex site in contrast to the central site for Si and Ge, leading to surface segregation of Sn in these clusters. Also in the case of a Al13Si cluster, Si occupies the central site of a capped icosahedral structure. These results when interpreted in terms of the interaction of closed shell clusters with atoms leads to a relatively strong interaction of Al12Si with Al as compared to the weak interaction of rare gas atoms with other elements. [S0163-1829(98)04104-6].