Electronic shell study of prolate Li_n (n = 15–17) clusters: Magnetic superatomic molecules

The non-spherical lowest-lying Li_n (n = 15–17) isomers were found with high symmetric compact structures, of which the stability was not rationalized in a previous report (J. Chem. Phys. 119 9444 (2003)). Based on the newly proposed super-valence bond model, the three prolate lithium clusters can be viewed as magnetic superatomic molecules, which are composed by sharing valence electron pairs and nuclei between two superatom units, namely, Li₁₀ or Li₁₁, and thus their stability can be given a good understanding. Molecular orbital and chemical bonding analysis clearly reveal that the Li_n (n = 15–17) clusters with prolate shapes are magnetic superatomic molecules. Our work may aid in the developments of the cluster-assembled materials or superatom-bonds. (paper)