Topological study of charge densities of impurity doped small Li clusters - art. no. 063202

A topological analysis of charge densities in LinMg and LinBe clusters for n = 1 - 6 is presented. LinBe clusters show a stronger bonding of the Li at oms with Be, as compared to LinMg clusters. The topology of the density sho ws that direct bonds between Li and impurity atoms have some closed-shell n ature. Li-Li bonds are observed for clusters n less than or equal to4 in Li nMg series, while for n greater than or equal to5, the Li atoms form bonds only with the impurity atom. The bonds in some of the clusters seem to be s trained. In contrast to Mg, the direct bonding of Be atom with the host ind icates the tendency of Be to become trapped.