Topological study of charge densities of impurity doped small Li clusters

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A topological analysis of charge densities in ${\mathrm{Li}}_{n}\mathrm{Mg}$ and ${\mathrm{Li}}_{n}\mathrm{Be}$ clusters for $n=1\ensuremath{-}6$ is presented. ${\mathrm{Li}}_{n}\mathrm{Be}$ clusters show a stronger bonding of the Li atoms with Be, as compared to ${\mathrm{Li}}_{n}\mathrm{Mg}$ 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 $nl~4$ in ${\mathrm{Li}}_{n}\mathrm{Mg}$ series, while for $ng~5,$ 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.