Ground-state geometries and stability of impurity doped clusters: LinBe and LinMg (n=1-12) - art. no. 063202

We have investigated the ground-state geometries of LinBe and LinMg (n = 1- 12) clusters using ab initio molecular dynamics. These divalent impurities Be and Mg induce different geometries and follow a different growth path fo r n>5. LinMg clusters are significantly different from the host geometries while LinBe clusters can be approximately viewed as Be occupying an interst itial site in the host. Our results indicate that Be gets trapped inside th e Li cage, while Mg remains on the surface of the cluster. Mg-induced geome tries become three-dimensional earlier at n=4 as compared to the Be system. In spite of a distinct arrangement of atoms in both cases the character of the wave functions in the d manifold is remarkably similar. In both cases an eight valence electron system has been found to be the most stable, in c onformity with the spherical jellium model.