Electronic shell study of prolate Li n (n = 15–17) clusters: Magnetic superatomic molecules* *Project supported by the PhD Starting Fund of Guangdong Ocean University (Grant No. 120702/R17077) and the National Natural Science Foundation of China (Grant No. 11704080).

Abstract

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.