Topological study of charge densities of impurity doped small Li clusters

Abstract

A topological analysis of charge densities in Li_nMg and Li_nBe clusters for n=1-6 is presented. Li_nBe clusters show a stronger bonding of the Li atoms with Be, as compared to Li_nMg clusters. The topology of the density shows that direct bonds between Li and impurity atoms have some closed-shell nature. Li-Li bonds are observed for clusters n<~4 in Li_nMg series, while for n>~5, the Li atoms form bonds only with the impurity atom. The bonds in some of the clusters seem to be strained. In contrast to Mg, the direct bonding of Be atom with the host indicates the tendency of Be to become trapped.